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Journal articles on the topic 'Interaction energy calculation'

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Author: Grafiati

Published: 10 December 2022

Last updated: 29 January 2023

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1

WILLIAMSON, ANDREW J. "ENERGY STATES IN QUANTUM DOTS." International Journal of High Speed Electronics and Systems 12, no. 01 (March 2002): 15–43. http://dx.doi.org/10.1142/s0129156402001101.

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We describe a procedure for calculating the electronic structure of semiconductor quantum dots containing over one million atoms. The single particle electron levels are calculated by solving a Hamiltonian constructed from screened atomic pseudopotentials. Effects beyond the single particle level such as electron and hole exchange and correlation interactions are described using a configuration interaction (CI) approach. Application of these methods to the calculation of the optical absorption spectrum, Coulomb repulsions and multi-exciton binding energies of InGaAs self-assembled quantum dots are presented.

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2

Hasan, Ali K., and Amir A. Salih. "Energy Levels and B(E2) Calculation for 50Fe Isotope Using F754 and F7mbz Interactions." NeuroQuantology 20, no. 5 (April 30, 2022): 115–21. http://dx.doi.org/10.14704/nq.2022.20.5.nq22154.

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In this work was calculated energy levels and reduced electric quadrupole transition probability B(E2) for 50Fe isotope using OXBASH code within the 1f7/2 shell and using the F754 and F7mbz effective interaction. 50Fe isotope contain 6 proton and 4 neutron out side 40Ca core in shell. In general, an acceptable agreement was obtained for a number of energy levels, and the total angular momentum and ground state parity were matched for all these isotopes, also new energy levels were obtained that have no practical values so far.

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3

Khvesyuk, V. I., W. Qiao, and A. A. Barinov. "Kinetics of Phonon Interaction Taken into Account in Determining Thermal Conductivity of Silicon." Herald of the Bauman Moscow State Technical University. Series Natural Sciences, no. 3 (102) (June 2022): 57–68. http://dx.doi.org/10.18698/1812-3368-2022-3-57-68.

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The thorough study of the heat carriers --- quasiparticles --- phonons interaction resulted in a pioneering method for calculating the thermal conductivity of nonmetallic solids. As the interactions of phonons are much more complicated than those of usual atoms and molecules, it is necessary to take into account the presence of two types of phonons with different properties; the decay of one phonon into two or the fusion of two phonons into one as a result of interaction; the presence of two types of interaction of phonons, one of which is elastic, the other is inelastic (moreover, the type of interaction results from solving the energy and quasi-momentum conservation equations). The existing methods for determining thermal conductivity, which typically involve solving the Boltzmann transport equation, use the iteration method, whose parameter is the average time between successive phonon interactions, and the calculation results provide little information on all types of interactions. In this research, we developed a method of direct Monte Carlo simulation of phonon diffusion with strict account for their interaction owing to the energy and quasi-momentum conservation laws. Calculations of the thermal conductivity coefficient for pure silicon in the temperature range of 100---300 K showed good agreement with the experiment and calculations of other authors, and also made it possible to consider the phonon kinetics in detail

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4

Hong-Jun, BAI, and LAI Lu-Hua. "Protein-Protein Interactions: Interface Analysis, Binding Free Energy Calculation and Interaction Design." Acta Physico-Chimica Sinica 26, no. 07 (2010): 1988–97. http://dx.doi.org/10.3866/pku.whxb20100725.

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5

SA-YAKANIT, VIRULH, and WATTANA LIM. "GROUND STATE ENERGY OF BOSE-EINSTEIN CONDENSATION IN A DISORDERED SYSTEM." International Journal of Modern Physics B 22, no. 25n26 (October 20, 2008): 4398–406. http://dx.doi.org/10.1142/s0217979208050152.

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A modeled Bose system consisting of N particles with two-body interaction confined within volume V under inhomogeneity of the system is investigated using the Feynman path integral approach. The two-body interaction energy is assumed to be dependent on the two-parameter interacting strength a and the correlation length l. The inhomogeneity of the system or the porosity can be represented as density [Formula: see text] with interacting strength b and correlation length L. The mean field approximation on the two-body interaction in the Feynman path integrals representation is performed to obtain the one-body interaction. This approximation is equivalent to the Hartree approximation in the many-body electron gas problem. This approximation has shown that the calculation can be reduced to the effective one-body propagator. Performing the variational calculations, we obtain analytical results of the ground state energy which is in agreement with that from Bugoliubov's approach.

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6

LOPES, JULIANA FEDOCE, JÚLIO C. S. DA SILVA, WILLIAN R. ROCHA, WAGNER B. DE ALMEIDA, and HÉLIO F. DOS SANTOS. "QUANTUM CHEMICAL STUDY OF CISPLATIN-WATER COMPLEXES: AN INVESTIGATION OF ELECTRON CORRELATION EFFECTS." Journal of Theoretical and Computational Chemistry 10, no. 03 (June 2011): 371–91. http://dx.doi.org/10.1142/s0219633611006517.

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The interaction of cisplatin ([ Pt(NH3)2Cl2] ) with water was studied for distinct complexation modes aiming to investigate the level of calculation required to describe transition metal complexes of biological relevance, where large scale ab initio post-Hartree-Fock calculations are usually precluded. Coupled Cluster (CCSD(T)) single point calculations employing MP2 and MP4(SDQ) optimized geometries and good quality basis sets, using effective core potential for platinum atom, are reported as well as Density Functional Theory (DFT) results employing various exchange-correlation functional. The importance of electron correlation effects for the calculation of interaction energies is discussed. The extension of correlation energy recovered by DFT was assessed considering the CCSD(T) results as reference. The recently developed M06-2x functional showed the best overall agreement with CCSD(T) calculations. The relative importance of the electrostatic and dispersion contributions to the interaction energy was estimated with the aid of the atoms in molecules theory and also using an empirical approach based on the multipole expansion method. It was found a strong dependence of the energy contributions on the spatial orientation of water and cisplatin monomers, with the electrostatic contribution dominating the interaction energy for the lowest energy equilibrium structures.

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7

ZHANG, D. W., and J. Z. H. ZHANG. "FULL AB INITIO COMPUTATION OF PROTEIN-WATER INTERACTION ENERGIES." Journal of Theoretical and Computational Chemistry 03, no. 01 (March 2004): 43–49. http://dx.doi.org/10.1142/s0219633604000891.

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A method to perform full quantum mechanical (ab initio) calculation of interaction energy involving a macromolecule like protein has recently been developed. This new scheme, named molecular fractionation with conjugate caps (MFCC), decomposes a protein molecule into amino acid-based fragments. These individual fragments are properly treated to preserve the chemical property of the bonds that are cut. Through proper combination of interaction energies between the molecule and individual fragments and their conjugate caps, the full protein-molecule interaction energy can be obtained to a high degree-of-accuracy by full ab initio calculations. Here we report a benchmark full ab initio calculation of interaction energy between a HIV-1 gp41 protein (with 982 atoms) and a water molecule at various geometries using HF (Hartree Fock), DFT (density functional theory) and MP2 (second-order Moller-Plesset perturbation theory) methods on a standard workstation.

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8

Laurinc, Viliam, Vladimír Lukeś, and Stanislav Biskupič. "Perturbation calculation of the interaction energy using orthogonalized orbitals." Theoretical Chemistry Accounts: Theory, Computation, and Modeling (Theoretica Chimica Acta) 99, no. 1 (February 20, 1998): 53–59. http://dx.doi.org/10.1007/s002140050302.

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9

Roshanbakht, Nafiseh, and Mohammadreza Shojaei. "Clustering energy calculation in light alpha-conjugated nuclei." Canadian Journal of Physics 98, no. 10 (October 2020): 976–79. http://dx.doi.org/10.1139/cjp-2019-0468.

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In this paper, clustering energy was investigated in light alpha-conjugate nuclei considering cluster–cluster interaction instead of nucleon–nucleon interaction and using the phenomenological non-microscopic method. The observed energy levels were calculated from the rotational band of 8Be, 12C, and 16O isotopes. The results showed that these isotopes, in their cluster state, have a non-spherical structure.

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10

Zhang, Zhijun, Liang Zhao, Yanan Li, and Mo Chu. "A Modified Method to Calculate Critical Coagulation Concentration Based on DLVO Theory." Mathematical Problems in Engineering 2015 (2015): 1–5. http://dx.doi.org/10.1155/2015/317483.

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The critical coagulation concentration (CCC) is defined as the minimum concentration of counterions to induce coagulation of colloidal particles. A modified calculation method was proposed to calculate CCC. Comparing the modified calculation method of CCC with the traditional calculation method, the critical condition of modified calculation method is stricter than traditional calculation method. The critical condition of modified calculation method is the maximum value of interaction force that is zero, and the critical condition of traditional calculation method is the maximum value of interaction energy that is zero. The calculation result of CCC based on interaction force is greater than the calculation value based on interaction energy. The CCC value of modified calculation method can ensure particles to coagulate definitely.

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11

Yao, Jin, Jiwei Xue, Dong Li, Yafeng Fu, Enpu Gong, and Wanzhong Yin. "Effects of fine–coarse particles interaction on flotation separation and interaction energy calculation." Particulate Science and Technology 36, no. 1 (August 18, 2016): 11–19. http://dx.doi.org/10.1080/02726351.2016.1205687.

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12

CHU, ZHEN-KUN, GANG FU, WEN-PING GUO, and XIN XU. "EFFECT OF HIGH-LEVEL LAYER SELECTION IN ONIOM ON Na+ ADSORPTION IN ZSM-5 ZEOLITE." Journal of Theoretical and Computational Chemistry 09, supp01 (January 2010): 39–47. http://dx.doi.org/10.1142/s021963361000558x.

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Here we present a systematical investigation on the effect of high-level layer selection in our own N-layered integrated molecular orbital + molecular mechanics (ONIOM) method. We used the adsorption of Na+ in the M7 site of ZSM-5 as an instructive example. We embedded n tetrahedral sites (nT= 7, 19, 22, 33) for high-level layer into a low-level layer represented by 75T (denoted as nT@75T). Our calculations showed that 7T@75T behaved poorly in both structure optimization and interaction energy calculation. Hence only including the first coordination circle of the ion (i.e. 7T), as commonly used in literature, is not sufficiently good. However, for n ≥ 19, both structure optimization and interaction energy calculation by ONIOM are in good agreement with the full 75T model calculation. Such a reliable ONIOM calculation needs only 1/10 to 1/5 computational time for each self-consistent field (SCF) iteration as compared to the full 75T model calculation, highlighting its pivotal role in zeolite simulation.

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13

Majeed1, Firas Zuhair, ,. Ammar A. Battawy2, and Muhanned A. Ahmed2. "Nuclear energy levels in 58Ni." Tikrit Journal of Pure Science 24, no. 3 (May 9, 2019): 100. http://dx.doi.org/10.25130/j.v24i3.824.

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Energy levels, total angular momenta and parity for two nucleons that present outside closed core 56Ni (Nickel) which occupied FP nuclear shell have been calculated using nuclear shell model application. We have used FP M3YE interaction to calculate energy levels of 58Ni, in addition, the results are compared with experimental data, modified surface delta interaction (MSDI), Reid's potential (RP) and non-zero pairing shell model (NZPSM). Harmonic Oscillator potential is used to generate single particle wave functions in FP shell and considering as an inert core. Oxford Buenos Aires Shell Model (OXBASH) code for nuclear shell model calculation has been utilized to carry out the calculations and comparison with experimental data had been done. http://dx.doi.org/10.25130/tjps.24.2019.054

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14

Yao, J., H. Han, Y. Hou, E. Gong, and W. Yin. "A Method of Calculating the Interaction Energy between Particles in Minerals Flotation." Mathematical Problems in Engineering 2016 (2016): 1–13. http://dx.doi.org/10.1155/2016/8430745.

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Extended-DLVO (Derjaguin-Landau-Verwey-Overbeek) theory is applied to calculating the interaction energy between particles in flotation process in the paper. This study investigates and compares the floatability of magnesite, dolomite, serpentine, and quartz in single mineral flotation and artificial mixture flotation with DDA as collector. The results showed that when the pH, dissolved ions, and competitive adsorption had a minor influence on their floatability, fine magnesite and dolomite largely decreased the recovery of quartz. SEM analysis on the flotation products demonstrated severe masking of fine particles on the surface of quartz. The Extended-DLVO theory was applied to calculate the interaction energy between the minerals, and the results showed that the interaction forces between magnesite and quartz, serpentine and quartz, and dolomite and quartz were attractive; therefore, fine magnesite, serpentine, and dolomite particles are easily masked on the surface of quartz. The calculation results agree with the experiment results and explain the mechanism of particles interaction and the reasons for the inconsistency in single mineral flotation and actual ore flotation. The particles interaction behavior is important in flotation process, and the interaction energy calculation is helpful for evaluating this behavior.

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15

HIRATA, Yoshihiro, Susumu NAKAGAMA, and Yoshimi ISHIHARA. "Calculation of Interaction Energy and Phase Diagram for Colloidal Systems." Journal of the Ceramic Society of Japan 98, no. 1136 (1990): 316–21. http://dx.doi.org/10.2109/jcersj.98.316.

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16

Ichihara, Akira, Kohtoku Sasagane, and Reikichi Itoh. "Ab Initio Calculation for the Interaction Energy of He–H." Bulletin of the Chemical Society of Japan 61, no. 9 (September 1988): 3141–44. http://dx.doi.org/10.1246/bcsj.61.3141.

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17

Ichihara, Akira, and Reikichi Itoh. "Ab Initio Calculation for the Interaction Energy of He–He+." Bulletin of the Chemical Society of Japan 62, no. 2 (February 1989): 633–35. http://dx.doi.org/10.1246/bcsj.62.633.

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18

Dotdaev, S. Kh, and Yu A. Borisov. "Calculation of molecular energy indices by the bond interaction method." Bulletin of the Academy of Sciences of the USSR Division of Chemical Science 37, no. 7 (July 1988): 1494–96. http://dx.doi.org/10.1007/bf00962771.

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19

Dehareng, D., G. Dive, and J. M. Ghuysen. "Analytical calculation of the electrostatic interaction energy within theCNDO framework." International Journal of Quantum Chemistry 46, no. 6 (1993): 711–34. http://dx.doi.org/10.1002/qua.560460605.

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20

Luty, Brock A., Malcolm E. Davis, and J. Andrew McCammon. "Electrostatic energy calculations by a Finite-difference method: Rapid calculation of charge-solvent interaction energies." Journal of Computational Chemistry 13, no. 6 (July 1992): 768–71. http://dx.doi.org/10.1002/jcc.540130610.

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21

SCHREIBER, MICHAEL, JENS SIEWERT, and THOMAS VOJTA. "INTERACTING ELECTRONS IN PARABOLIC QUANTUM DOTS: ENERGY LEVELS, ADDITION ENERGIES, AND CHARGE DISTRIBUTIONS." International Journal of Modern Physics B 15, no. 28n30 (December 10, 2001): 3641–45. http://dx.doi.org/10.1142/s0217979201008330.

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We investigate the properties of interacting electrons in a parabolic confinement. To this end we numerically diagonalize the Hamiltonian using the Hartree-Fock based diagonalization method which is related to the configuration interaction approach. We study different types of interactions, Coulomb as well as short range. In addition to the ground state energy we calculate the spatial charge distribution and compare the results to those of the classical calculation. We find that a sufficiently strong screened Coulomb interaction produces energy level bunching for classical as well as for quantum-mechanical dots. Bunching in the quantum-mechanical system occurs due to an interplay of kinetic and interaction energy, moreover, it is observed well before reaching the limit of a Wigner crystal. It also turns out that the shell structure of classical and quantum mechanical spatial charge distributions is quite similar.

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22

Blanter, M. S., V. V. Dmitriev, and Andrei V. Ruban. "Ab Initio Based O-O Investigation and the Snoek Relaxation in Nb-O." Solid State Phenomena 184 (January 2012): 63–68. http://dx.doi.org/10.4028/www.scientific.net/ssp.184.63.

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t is common knowledge that interstitial-interstitial interaction influence on the Snoek relaxation. We used a computer simulation of this effect in the Nb-O alloy to test the adequacy of various models of the O-O interaction and clarify the mechanism of this effect The energy calculations in the first twelve coordination shells have been performed by the projector augmented-wave (PAW) method as implemented in the Viennaab initiosimulation package (VASP). The energies have been calculated in different ways which vary in the method of determination the energy of non-interacting O-O pairs. The energies calculated on the various variants are similar but in one case there is O-O repulsion in all first twelve coordination shells, whereas in another one can see attraction in four of twelve shells. Internal frictionQ-1was calculated as a sum of the contributions from individual interstitial atoms in different environments, each of which being assumed to be the Debye function. It is assumed that long-range interaction of oxygen atoms affects the distribution of these atoms and the energy of each interstitial atom in the octahedral interstices before a jump and after a jump. The Monte Carlo method is used for simulating short-range order of interstitial atoms and for calculating values of energy changes. Comparison of the calculated temperature and concentration dependence of the Snoek peak with the published data showed that the PAW supercell calculation of the O-O interactions in Nb describes the behavior of the interstitial solid solution adequately. It proves also that the impact of interstitial atom concentration on the Snoek relaxation is connected to the mutual attraction of these atoms.

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23

Suponitsky, Kyrill Yu, Vladimir G. Tsirelson, and Dirk Feil. "Electron-density-based calculations of intermolecular energy: case of urea." Acta Crystallographica Section A Foundations of Crystallography 55, no. 5 (September 1, 1999): 821–27. http://dx.doi.org/10.1107/s0108767399001993.

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The intermolecular interaction energy in crystalline urea has been calculated both from diffraction data and from the Hartree–Fock crystalline electron-density distribution, using a modified atom–atom approximation scheme. The electrostatic part of this energy has been calculated from the atomic multipole moments, obtained by adjustment of the multipole model to experimental X-ray and to theoretical Hartree–Fock structure amplitudes. To obtain the induction energy, multipole moments were calculated from structure amplitudes for the crystalline electron density and from those that refer to the electron density of a superposition of isolated molecules. This worked well for the calculation of the interaction energy from Hartree–Fock data (6% difference from the sublimation-energy value), but not for the interaction energy from experimental data, where the moments of the superposition have to come from Hartree–Fock calculations: the two sets of multipole moments are far too different. The uncertainty of the phases of the structure amplitudes, combined with systematic errors in the theoretical data and noise in the experimental values, may account for the discrepancies. The nature of the different contributions to intermolecular interactions for urea is examined.

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24

Alkenova, Akbota B., Aristotel Z. Isagulov, K. Zhumashev, and Alain Hazotte. "Obtaining and Trademark of Copper Molybdenum Oxide from the CuMoO₄ Sample Using Carbon as a Reducing Agent." Advanced Materials Research 1105 (May 2015): 154–58. http://dx.doi.org/10.4028/www.scientific.net/amr.1105.154.

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This article discusses the calculation of the apparent activation energy (CuMoO4 + C) on the DTA curve, to study and optimize the time-temperature synthesis mode, in particular the activation energy. Activation energy allows us to investigate the elementary act of chemical interaction. Thus, we propose to use this method to calculate Eact interaction processes (CuMoO4 + C) in the solid phase synthesis occurring during the reinforcement. The research results are checked by thermodynamic calculations. The results obtained allow us to trace the energy quantity expended to start the reaction.

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25

Singh, A. K., Mayank Dimri, Dishu Dawra, Alok K. S. Jha, and Man Mohan. "Accurate study on the properties of spectral lines for Na-like Cr13+." Canadian Journal of Physics 97, no. 4 (April 2019): 436–42. http://dx.doi.org/10.1139/cjp-2018-0218.

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An extended calculation of energy levels, radiative rates, and lifetimes are reported for sodium-like chromium. Extensive configuration interaction calculations have been performed using general-purpose relativistic atomic structure package (GRASP). The radiative rates, oscillator strengths, and line strengths are listed for all electric dipole (E1) transitions. However, for magnetic dipole (M1), electric quadrupole (E2), and magnetic quadrupole (M2) transitions, only radiative rates are listed. The importance of valence–valence (VV) and core–valence (CV) correlation effects in the calculation of energy levels have also been shown. To confirm the accuracy of the present results for energy levels by GRASP, independent calculations have been performed by using Flexible Atomic Code (FAC) and configuration interaction method (CIV3). The accuracy of the present levels, wavelengths, transition rates, and lifetimes are assessed by comparing them to available experimental and other theoretical results. We believe that our extensive results may be beneficial in fusion plasma research and astrophysical investigations and applications.

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26

Coraggio, L., A. Covello, A. Gargano, and N. Itaco. "Core polarization and modern realistic shell-model Hamiltonians." International Journal of Modern Physics E 26, no. 01n02 (January 2017): 1740006. http://dx.doi.org/10.1142/s0218301317400067.

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The understanding of the convergence properties of the shell-model effective Hamiltonian, within the framework of the many-body perturbation theory, is a long-standing problem. The infinite summation of a certain class of diagrams, the so-called “bubble diagrams,” may be provided calculating the Kirson–Babu–Brown induced interaction, and provides a valid instrument to study whether or not the finite summation of the perturbative series is well-grounded. Here, we perform an application of the calculation of the Kirson–Babu–Brown induced interaction to derive the shell-model effective Hamiltonian for [Formula: see text]-shell nuclei starting from a modern nucleon–nucleon potential, obtained by way of the chiral perturbation theory. The outcome of our calculation is compared with a standard calculation of the shell-model Hamiltonian, where the core-polarization effects are calculated only up to third-order in perturbation theory. The results of the two calculations are very close to each other, evidencing that the perturbative approach to the derivation of the shell-model Hamiltonian is still a valid tool for nuclear structure studies.

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27

Shi, Mingsong, Min Zhao, Lun Wang, Kongjun Liu, Penghui Li, Jiang Liu, Xiaoying Cai, Lijuan Chen, and Dingguo Xu. "Exploring the stability of inhibitor binding to SIK2 using molecular dynamics simulation and binding free energy calculation." Physical Chemistry Chemical Physics 23, no. 23 (2021): 13216–27. http://dx.doi.org/10.1039/d1cp00717c.

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The detailed interactions between SIK2 and four inhibitors, HG-9-91-01, KIN112, MRT67307, and MRT199665, were studied using molecular docking, molecular dynamics simulation, binding free energy calculation, and interaction fingerprint analysis.

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28

Reeves, Matthew G., Peter A. Wood, and Simon Parsons. "MrPIXEL: automated execution of Pixel calculations via the Mercury interface." Journal of Applied Crystallography 53, no. 4 (July 30, 2020): 1154–62. http://dx.doi.org/10.1107/s1600576720008444.

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The interpretation of crystal structures in terms of intermolecular interaction energies enables phase stability and polymorphism to be rationalized in terms of quantitative thermodynamic models, while also providing insight into the origin of physical and chemical properties including solubility, compressibility and host–guest formation. The Pixel method is a semi-empirical procedure for the calculation of intermolecular interactions and lattice energies based only on crystal structure information. Molecules are represented as blocks of undistorted ab initio molecular electron and nuclear densities subdivided into small volume elements called pixels. Electrostatic, polarization, dispersion and Pauli repulsion terms are calculated between pairs of pixels and nuclei in different molecules, with the accumulated sum equating to the intermolecular interaction energy, which is broken down into physically meaningful component terms. The MrPIXEL procedure enables Pixel calculations to be carried out with minimal user intervention from the graphical interface of Mercury, which is part of the software distributed with the Cambridge Structural Database (CSD). Following initial setup of a crystallographic model, one module assigns atom types and writes necessary input files. A second module then submits the required electron-density calculation either locally or to a remote server, downloads the results, and submits the Pixel calculation itself. Full lattice energy calculations can be performed for structures with up to two molecules in the crystallographic asymmetric unit. For more complex cases, only molecule–molecule energies are calculated. The program makes use of the CSD Python API, which is also distributed with the CSD.

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29

Aper, M. T., F. Gbaorun, and J. O. Fiase. "The calculation of Binding Energy and Incompressibility, Pressure, and Velocity of Sound of Infinite Nuclear matter Using New One Boson Interaction." NIGERIAN ANNALS OF PURE AND APPLIED SCIENCES 1 (March 15, 2019): 288–93. http://dx.doi.org/10.46912/napas.51.

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The use of effective nucleon – nucleon (N N) interactions for the determination of nuclear matter properties such as, binding energy per nucleon, incompressibility,K of infinite nuclear matter, pressure 0 and velocity of sound of nuclear matter has been a subject of great interest to nuclear physicists for many decades. The effective interaction usually involved in these calculations has been the Michigan three Yukawa (M3Y) effective interactions whose origin is from G- matrix approach. In this research work however, we have used a newly developed interaction known as new one boson (NOB) effective interaction to carry out similar calculations. This new interaction is based on the Lowest Order Constrained Variational (LOCV) technique. The interaction reproduces the saturation energy of spin and isospin infinite nuclear matter of approximately -16MeV at the normal nuclear matter saturation density consistent with the best available density-dependent interaction derived from the G-matrix approach. The results of the incompressibility obtained using the NOB interaction ranges from 304 to 309 MeV. These values are in good agreement with the values of incompressibility obtained for similar calculations using the M3Y – Reid effective interaction, in which values for K range from 304 to 310 MeV. The results of 0 pressure and velocity of sound of infinite nuclear matter obtained in the present calculations are also in excellent agreement with results of other workers. The results of our present calculations indicate that, the NOB interaction has passed the basic test for an effective interaction. The NOB may therefore be applied to other nuclear matter and optical model calculations to ascertain its reliability.

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30

Shevchenko, Nina V. "Four-body Faddeev-type calculation of the K̅NNN system." EPJ Web of Conferences 271 (2022): 07007. http://dx.doi.org/10.1051/epjconf/202227107007.

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A quasi-bound state in the K̅NNN system caused by strong interactions was studied using dynamically exact four-body Faddeev-type equations. Binding energy and width of the K−ppn state were calculated using three antikaon-nucleon and three nucleon-nucleon interaction models.

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31

RANGEL-VÁZQUEZ, N. A., and F. RODRÍGUEZ-FÉLIX. "ANALYSIS OF CHITOSAN/POLYVINYLPYRROLIDONE (STRUCTURE, FTIR, ELECTROSTATIC POTENTIAL, HOMO/LUMO ORBITALS) USING COMPUTATIONAL CHEMISTRY." Latin American Applied Research - An international journal 45, no. 1 (January 30, 2015): 39–44. http://dx.doi.org/10.52292/j.laar.2015.368.

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Chitosan and PVP oligomers were analyzed by means of the HyperChem software 8.0v to determine the theoretical structure. Quantum chemical calculation of geometrical structure and energies were studied using PM3 and AM1 methods in where the Gibbs free energy was calculated with a value of -9028 and -5796 Kcal/mol, respectively; these values showed that the reaction was carried out. Quantum chemical calculations are applied to study the (CT) complexes in order to obtain information on structures and other molecular properties like specific interaction of donor and acceptor. The interaction energy contribution comes from the effects of donor– acceptor interactions and π−π interactions. The HOMO and LUMO were simulated by determinate the transition state and energy band gap. Vibrational analysis shows that the band in 3185 cm-1 and shifting of band to lower wave number clearly indicates strong intermolecular interactions between chitosan and PVP. When the PVP oligomers is blended with chitosan, this absorption signal, which is assigned to the stretching vibration of a C=O group in the pyrrolidone ring, tends to shift to a position of somewhat lower frequency.

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32

Tu, Runsheng. "The principle and application of experimental method for measuring the interaction energy between electrons in atom." International Journal of Scientific Reports 2, no. 8 (August 6, 2016): 187. http://dx.doi.org/10.18203/issn.2454-2156.intjscirep20162808.

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In the calculation of the energy of atoms and molecules,<em> </em>it is very difficult to calculate the interaction energy (especially the electron pairing energy). A way to solve this problem has been found-<em> </em>The experimental principle of measuring the electron pairing energy is found,<em> </em>a simple and practical method to calculate the interaction energy and atomic energy is invented.<em> </em>The process of getting this kind of method is introduced.<em> </em>At last, the energy of carbon, nitrogen, oxygen and other atoms are calculated by this method.<em> </em>By using this method, the energy of the atom can be calculated by atomic number, and the accuracy can reach more than 95%. Although the technology content of this method is not high, but its practical value is high. The research results presented in this paper have three highlights: (a) The relationship between “the interaction energy of electron-electron, atomic energy” and the nuclear charge number have been summed up; (b) the experimental principle of measuring the interaction energy of electrons is established; (c) the fitting calculation method of quantum mechanics is invented. These highlights have enlarged human knowledge. I solved the problem of computing the interaction energy between electrons in atoms. A simple and effective method for calculating atomic energy is summarized. These techniques are important findings in scientific research, not only increase the knowledge of human beings, but also have broad application prospects. Past times, calculation of the interaction energy between electrons in atoms is a headache. Now the trouble is finally eliminated. The phenomenon-law of the relationship between electron pairing energy and ionization energy has a strong practical. This phenomenon-law reflects the electronic interaction and the mechanism of the electronic structure is the cradle of gestation of new theory. Please note: There is neither lowliness nor nobleness in the law of nature; As long as there is a new discovery, that is, there are the contributions to mankind (have increased human knowledge). The value of the research results is the key to its application prospects.

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33

Rashdan, M., and T. A. Abdel-Karim. "Microscopic description of the fusion excitation function of 32,36S+90,94,96Zr." International Journal of Modern Physics E 29, no. 07 (July 2020): 2050046. http://dx.doi.org/10.1142/s0218301320500469.

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The fusion excitation function for the systems [Formula: see text]S+[Formula: see text]Zr is investigated using a microscopic internuclear potential derived from Skyrme energy density functional. The inputs in this approach are the proton and neutron density distributions of the interacting nuclei, which are derived from Skyrme–Hartree–Fock calculations. The SkM[Formula: see text] interaction is used in the calculation of the nuclear densities as well as the internuclear potential. The coupling to low lying inelastic excited states of target and projectile is considered. The role of the neutron transfer is discussed, where it is considered through the CCFULL model calculation. A good agreement with the experimental data is obtained without adjustable parameters.

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34

Rahmawati, Sitti, Cynthia Linaya Radiman, and Muhamad Abdulkadir Martoprawiro. "Ab Initio Study of Proton Transfer and Hydration in Phosphorylated Nata de Coco." Indonesian Journal of Chemistry 17, no. 3 (November 30, 2017): 523. http://dx.doi.org/10.22146/ijc.24895.

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This research aims to calculate energetics parameters, hydrogen bonding, characteristics local hydration, and proton transfer in phosphorylated nata de coco (NDCF) membrane using ab initio method. The minimum energy structure of NDCF membranes and the addition of n water molecules (n = 1-10) determined at the B3LYP/6-311G** level indicates that proton dissociation requires a minimum of four water molecules. Dissociated protons stabilize with the formation of (hydronium, Zundel, Eigen) ions. Calculation of the interaction energy with n water molecules indicates an increasingly negative change in energy (ΔE) and enthalpy (ΔH), and hence an increasingly positive interaction with water molecules. This interaction facilitates the transfer of protons in the membrane matrix. Calculation of the rotational energy at the center of C-O indicates that the pyranose ring structure, with a maximum barrier energies of ~ 12.5 J/mol, is much more flexible than the aromatic backbones of sulfonated poly(phenylene) sulfone (sPSO2) and the polytetrafluoroethylene (PTFE) backbones in perfluorosulfonic acid ionomers (PFSA). These energy calculations provide the basis that the flexibility of the pyranose ring and the hydrogen bonding between water molecules and phosphonate groups influence the transfer of protons in the membrane of NDCF.

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35

Higuchi, Masahiko, and Hiroshi Yasuhara. "A Proposal of an Orbital-Dependent Correlation Energy Functional for Energy-Band Calculations." International Journal of Modern Physics B 17, no. 17 (July 10, 2003): 3075–134. http://dx.doi.org/10.1142/s0217979203020715.

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An explicitly orbital-dependent correlation energy functional is proposed, which is to be used in combination with the orbital-dependent exchange energy functional in energy-band calculations. It bears a close resemblance to the second-order direct and exchange perturbation terms calculated with Kohn–Sham orbitals and Kohn–Sham energies except that one of the two Coulomb interactions entering each term is replaced by an effective interaction which contains information about long-, intermediate-, and short-range correlations beyond second-order perturbation theory. Such an effective interaction can rigorously be defined for the correlation energy of the uniform electron liquid and is evaluated with high accuracy in order to apply to the orbital-dependent correlation energy functional. The coupling-constant-averaged spin-parallel and spin-antiparallel pair correlation functions are also evaluated with high accuracy for the electron liquid. The present orbital-dependent correlation energy functional with the effective interaction borrowed from the electron liquid is valid for tightly-binding electrons as well as for nearly-free electrons in marked contrast with the conventional local density approximation. There is a strong possibility that the present orbital-dependent correlation energy functional, if applied to the so-called strongly correlated electron systems, will produce the energy-band structure significantly different from that calculated only with the orbital-dependent exchange energy functional particularly in the neighborhood of the Fermi level or the energy gap. A detailed discussion, accompanied by an accurate calculation of the quasiparticle energy dispersion of the electron liquid, is given about the relationship between Kohn–Sham equations and Dyson equations in order to justify the application of Kohn–Sham equations to the band theory.

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36

Daniel, E., and C. Koenig. "On the calculation of the interaction energy of defects in metals." Journal de Physique 50, no. 18 (1989): 2637–46. http://dx.doi.org/10.1051/jphys:0198900500180263700.

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37

Kapuy, Ede, and Cornelia Kozmutza. "Calculation of the dispersion interaction energy by using localized molecular orbitals." Journal of Chemical Physics 94, no. 8 (April 15, 1991): 5565–73. http://dx.doi.org/10.1063/1.460492.

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38

Medvedeva, Olga, Alexander Yanyushkin, and Vyacheslav Popov. "Energy Calculation of Contact Surface Adhesion at Interaction in Different Media." Materials Today: Proceedings 11 (2019): 26–30. http://dx.doi.org/10.1016/j.matpr.2018.12.101.

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39

Luke?, Vladim�r, Viliam Laurinc, and Stanislav Biskupi? "Perturbative calculation of the Hartree-Fock interaction energy using orthogonalized orbitals." International Journal of Quantum Chemistry 75, no. 2 (1999): 81–88. http://dx.doi.org/10.1002/(sici)1097-461x(1999)75:2<81::aid-qua2>3.0.co;2-3.

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40

Kozmutza, C., E. Kapuy, E. M. Evleth, and E. Kassab. "The application of localized representation in the calculation of interaction energy." Journal of Molecular Structure: THEOCHEM 332, no. 1-2 (February 1995): 141–49. http://dx.doi.org/10.1016/0166-1280(94)03890-w.

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41

BOZKURT, KUTSAL. "ISOVECTOR PYGMY DIPOLE EXCITATION IN NEUTRON-RICH NUCLEI." Modern Physics Letters A 25, no. 34 (November 10, 2010): 2905–13. http://dx.doi.org/10.1142/s021773231003389x.

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We investigate isovector pygmy dipole resonance (IVPDR) for the case of neutron-rich nuclei 68 Ni , 130 Sn and 134 Sn using effective nucleon–nucleon Skyrme interaction. We use the Hartree–Fock–Bogoliubov (HFB) theory and employ the (quasiparticle) random phase approximation (Q)RPA. We calculate and compare the PDR strength in the PDR energy region for the case of density dependent central and full interaction modes for RPA and QRPA calculations. We observe that the results for the pygmy dipole resonance for neutron-rich soft nuclei 68 Ni that we consider are in reasonable agreement with their experimental results in both interactions and calculations. We also study the PDR for highly neutron-rich heavy nuclei, such as 130 Sn and 134 Sn . We see that only the QRPA calculation with full interaction is in good agreement with the experimental results for these nuclei and with a recent study in the literature. We find that the PDR strength distribution sensitively depends on the chosen interaction modes, especially for the neutron-rich heavy nuclei 134 Sn .

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42

Horiuchi, Wataru, Tetsuo Hyodo, and Wolfram Weise. "Kaonic deuterium and low-energy antikaon-nucleon interaction." EPJ Web of Conferences 181 (2018): 01006. http://dx.doi.org/10.1051/epjconf/201818101006.

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A new evaluation of the 1s level shift and width of kaonic deuterium is presented based on an accurate K̅ NN three-body calculation, using as input a realistic antikaon-nucleon interaction constrained by the SIDDHARTA kaonic hydrogen data. The three-body Schrödinger equation is solved with a superposition of a large number of correlated Gaussian basis functions extending over distance scales up to several hundred fm. The resulting energy shift and width of the kaonic deuterium 1s level are △E ≃ 0:67 keV and Γ ≃ 1.02 keV, with estimated uncertainties at the 10 % level.

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43

Majeed, Fouad A., and And Sarah M. Obaid. "Nuclear structure study of [22,24]Ne and [24]Mg nuclei." Revista Mexicana de Física 65, no. 2 (March 26, 2019): 159. http://dx.doi.org/10.31349/revmexfis.65.159.

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Shell model calculations based on large basis has been conducted to study the nuclear structure of $^{20}Ne$, $^{22}Ne$ and $^{24}Mg$ nuclei. The energy levels, inelastic electron scattering form factors and transition probabilities are discussed by considering the contribution of configurations with high-energy beyond the model space of sd-shell model space which is denoted as the core polarization (CP) effects.~The Core polarization is considered by taking the excitations of nucleus from the $1s$ and $1p$ core orbits and also from the valence $2s$ $1d$ shell orbit in to higher shells with $4\hbar\omega$. The effective interactions $USDA$ and $USDB$ are employed with $sd$ shell model space to perform the calculation and the core polarization are calculated with $MSDI$ as residual interaction.~The calculated energy level schemes, form factors and transition probabilities were compared with the corresponding experimental data. The effect of core polarization is found very important for the calculation of $B(C2)$, $B(C4)$ and form factors, and gives excellent results in comparison with the experimental data without including any adjustable parameters.

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44

KIM, J. Y., Y. S. MYUNG, and S. H. YI. "THERMAL PROPERTIES AND GROUND STATE ENERGY SHIFT OF CHARGED ANYONS." International Journal of Modern Physics A 09, no. 20 (August 10, 1994): 3683–705. http://dx.doi.org/10.1142/s0217751x94001485.

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We derive the second and third virial coefficients and the ground state energy shift for charged anyons within the Hartree-Fock approximation. A second quantization scheme at finite temperature is introduced for this calculation up to the second order and the vertex is composed of anyonic, point, constant as well as Coulomb interactions. The thermodynamic potential for the second order correlation diagram of Coulomb interaction leads to the logarithmic divergence (V ln V). Hence, we find the heat capacity and the correlation energy of anyons without Coulomb-Coulomb interaction. Finally, we discuss the magnetic-field-induced localization at low filling ν, including the Wigner crystal phase.

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45

Oukouiss, A., and A. Daanoun. "Nematic van der Waals Free-energy." Journal of Scientific Research 1, no. 3 (August 29, 2009): 409–21. http://dx.doi.org/10.3329/jsr.v1i3.2595.

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We develop the calculation of free energy in a nematic phase for a model of spherical particles with the long-range anisotropic interaction from the van der Waals theory. We map the gas-liquid equilibrium, which is coupled to a first-order isotropic-nematic transition. We discus how the topology of the phase diagrams changes upon varying the strengths of the isotropic and nematic interactions.Keywords: Phase diagrams; Nematic interactions; Free energy; Transitions.© 2009 JSR Publications. ISSN: 2070-0237 (Print); 2070-0245 (Online). All rights reserved.DOI: 10.3329/jsr.v1i3.2595 J. Sci. Res. 1(3), 409-421 (2009)

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46

Zhang, Yu, and Weizhou Wang. "The Bifurcated σ-Hole···σ-Hole Stacking Interactions." Molecules 27, no. 4 (February 13, 2022): 1252. http://dx.doi.org/10.3390/molecules27041252.

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The bifurcated σ-hole···σ-hole stacking interactions between organosulfur molecules, which are key components of organic optical and electronic materials, were investigated by using a combined method of the Cambridge Structural Database search and quantum chemical calculation. Due to the geometric constraints, the binding energy of one bifurcated σ-hole···σ-hole stacking interaction is in general smaller than the sum of the binding energies of two free monofurcated σ-hole···σ-hole stacking interactions. The bifurcated σ-hole···σ-hole stacking interactions are still of the dispersion-dominated noncovalent interactions. However, in contrast to the linear monofurcated σ-hole···σ-hole stacking interaction, the contribution of the electrostatic energy to the total attractive interaction energy increases significantly and the dispersion component of the total attractive interaction energy decreases significantly for the bifurcated σ-hole···σ-hole stacking interaction. Another important finding of this study is that the low-cost spin-component scaled zeroth-order symmetry-adapted perturbation theory performs perfectly in the study of the bifurcated σ-hole···σ-hole stacking interactions. This work will provide valuable information for the design and synthesis of novel organic optical and electronic materials.

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47

Miao, M. S., and Walter R. L. Lambrecht. "Electronic Structure and Magnetic Properties of Transition Metal Doped Silicon Carbide in Different Polytypes." Materials Science Forum 527-529 (October 2006): 641–46. http://dx.doi.org/10.4028/www.scientific.net/msf.527-529.641.

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We report density functional calculations using the full-potential linearized muffin-tin orbital method on early first row transition metal doped Silicon Carbide in both cubic (3C) and hexagonal (4H) polytypes. The energy levels in the gap for Ti, V and Cr are in good agreement with the available photoluminescence experiments. Our calculation shows that the Ti impurity is active for 4H but not for 3C, while V and Cr impurities are active for both polytypes. The magnetic interactions are very different for Cr and Mn. Cr shows a very local exchange interaction that decays rapidly, which is similar for different polytypes and different sites. The exchange interaction for Mn is quite long range and is very sensitive to the location of the Mn pairs.

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48

Wang, Bing Zhang, Yang Ming You, and Ji You Wang. "Nuclear Polarization and Σ ¯ Atom Energy Levels." Advanced Materials Research 490-495 (March 2012): 2971–76. http://dx.doi.org/10.4028/www.scientific.net/amr.490-495.2971.

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Based on SIC-Xα the more rigorous method of calculating the electronic states for Ry dberg exchange parameters using a self-consistent field model, taking into account the Rydberg electron and the interaction between real atoms, the calculation does not include empirical parameters. Use this method to correct C.J.Batty nuclear polarization under optical model potential and theΣ Atom energy level transition, and the results compared with the classical method, the results to be much more accurate. For ultra-depth analysis of sub-atomic to provide a theoretical basis.

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49

Ravlić, Ante, Esra Yüksel, Yifei Niu, Nils Paar, Gianluca Colò, and Elias Khan. "Description of weak-interaction rates within the relativistic energy density functional theory." EPJ Web of Conferences 260 (2022): 11032. http://dx.doi.org/10.1051/epjconf/202226011032.

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A new theoretical framework has been established and applied in the calculation of electron capture (EC) and β-decay rates in stellar environment, characterized by high density and temperature. For the description of the nuclear properties, the finite-temperature Hartree Bardeen-Cooper-Schrie_er (FTHBCS) theory based on the relativistic derivative-coupling D3C* interaction is employed. In order to describe the charge-exchange transitions, the finitetemperature proton-neutron quasi-particle random-phase approximation is developed (FT-PNRQRPA) which includes both temperature and pairing correlations. In the FT-HBCS calculations, only the isovector pairing is included, while in the residual interaction of the FT-PNRQRPA both the isovector and isoscalar pairing contribute. In this work, results for EC and β-decay rates are presented in the temperature interval T = 0–1.5 MeV and stellar density ρYe = 107 and 109 g/cm3. Both allowed 0+, 1+ and first-forbidden transitions 0−, 1− and 2− are included in the calculations. It is shown that interplay between pairing correlations and finite-temperature effects can lead to significant changes in rates. It is also important to include de-excitations, i.e. transitions with negative Q-value, that become increasingly significant at higher temperatures especially for p f -shell nuclei.

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50

Jeziorska, Ma?gorzata, Bogumi? Jeziorski, and Ji?� ?�?ek. "Direct calculation of the Hartree-Fock interaction energy via exchange-perturbation expansion. The He ? He interaction." International Journal of Quantum Chemistry 32, no. 2 (August 1987): 149–64. http://dx.doi.org/10.1002/qua.560320202.

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