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Articles de revues sur le sujet « Interaction functionals »

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Auteur : Grafiati
Publié le 14 mars 2023

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1

Carrillo, J. A., M. G. Delgadino et F. S. Patacchini. « Existence of ground states for aggregation-diffusion equations ». Analysis and Applications 17, no 03 (mai 2019) : 393–423. http://dx.doi.org/10.1142/s0219530518500276.

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We analyze free energy functionals for macroscopic models of multi-agent systems interacting via pairwise attractive forces and localized repulsion. The repulsion at the level of the continuous description is modeled by pressure-related terms in the functional making it energetically favorable to spread, while the attraction is modeled through nonlocal forces. We give conditions on general entropies and interaction potentials for which neither ground states nor local minimizers exist. We show that these results are sharp for homogeneous functionals with entropies leading to degenerate diffusions while they are not sharp for fast diffusions. The particular relevant case of linear diffusion is totally clarified giving a sharp condition on the interaction potential under which the corresponding free energy functional has ground states or not.
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2

Stein, Frederick, Jürg Hutter et Vladimir V. Rybkin. « Double-Hybrid DFT Functionals for the Condensed Phase : Gaussian and Plane Waves Implementation and Evaluation ». Molecules 25, no 21 (6 novembre 2020) : 5174. http://dx.doi.org/10.3390/molecules25215174.

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Intermolecular interactions play an important role for the understanding of catalysis, biochemistry and pharmacy. Double-hybrid density functionals (DHDFs) combine the proper treatment of short-range interactions of common density functionals with the correct description of long-range interactions of wave-function correlation methods. Up to now, there are only a few benchmark studies available examining the performance of DHDFs in condensed phase. We studied the performance of a small but diverse selection of DHDFs implemented within Gaussian and plane waves formalism on cohesive energies of four representative dispersion interaction dominated crystal structures. We found that the PWRB95 and ωB97X-2 functionals provide an excellent description of long-ranged interactions in solids. In addition, we identified numerical issues due to the extreme grid dependence of the underlying density functional for PWRB95. The basis set superposition error (BSSE) and convergence with respect to the super cell size are discussed for two different large basis sets.
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3

VRETENAR, D., T. NIKŠIĆ et P. RING. « RELATIVISTIC NUCLEAR ENERGY DENSITY FUNCTIONALS ». International Journal of Modern Physics E 19, no 04 (avril 2010) : 548–57. http://dx.doi.org/10.1142/s0218301310014960.

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A class of relativistic nuclear energy density functionals is explored, in which only nucleon degrees of freedom are explicitly used in the construction of effective interaction terms. Short-distance correlations, as well as intermediate and long-range dynamics, are encoded in the nucleon-density dependence of the strength functionals of an effective interaction Lagrangian. The resulting phenomenological effective interaction, adjusted to experimental binding energies of a large set of axially deformed nuclei, together with a new separable pairing interaction adjusted to reproduce the pairing gap in nuclear matter calculated with the Gogny force, is applied in triaxial relativistic Hartree-Bogoliubov calculations of sequences of heavy nuclei: Th , U , Pu , Cm , Cf , Fm , and No .
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4

Gedeon, Johannes, Jonathan Schmidt, Matthew J. P. Hodgson, Jack Wetherell, Carlos L. Benavides-Riveros et Miguel A. L. Marques. « Machine learning the derivative discontinuity of density-functional theory ». Machine Learning : Science and Technology 3, no 1 (15 décembre 2021) : 015011. http://dx.doi.org/10.1088/2632-2153/ac3149.

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Abstract Machine learning is a powerful tool to design accurate, highly non-local, exchange-correlation functionals for density functional theory. So far, most of those machine learned functionals are trained for systems with an integer number of particles. As such, they are unable to reproduce some crucial and fundamental aspects, such as the explicit dependency of the functionals on the particle number or the infamous derivative discontinuity at integer particle numbers. Here we propose a solution to these problems by training a neural network as the universal functional of density-functional theory that (a) depends explicitly on the number of particles with a piece-wise linearity between the integer numbers and (b) reproduces the derivative discontinuity of the exchange-correlation energy. This is achieved by using an ensemble formalism, a training set containing fractional densities, and an explicitly discontinuous formulation.
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5

Nachtigallová, Dana, Markéta Davidová et Petr Nachtigall. « Reliability of DFT Methods for Description of Cu Sites and Their Interaction with NO in Zeolites ». Collection of Czechoslovak Chemical Communications 63, no 8 (1998) : 1202–12. http://dx.doi.org/10.1135/cccc19981202.

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The reliability of various DFT functionals for description of Cu sites and their interaction with NO in zeolites is tested. The dissociation energies of Cun+H2O and Cun+NO systems calculated with various DFT functionals are compared with those obtained at the MP2 and CCSD(T) levels of theory. It is concluded that hybrid density functional (B3LYP) gives reliable description of studied systems, while LDA seriously overestimates dissociation energies.
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6

Kendall, W. S., M. N. M. van Lieshout et A. J. Baddeley. « Quermass-interaction processes : conditions for stability ». Advances in Applied Probability 31, no 2 (juin 1999) : 315–42. http://dx.doi.org/10.1239/aap/1029955137.

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We consider a class of random point and germ-grain processes, obtained using a rather natural weighting procedure. Given a Poisson point process, on each point one places a grain, a (possibly random) compact convex set. Let Ξ be the union of all grains. One can now construct new processes whose density is derived from an exponential of a linear combination of quermass functionals of Ξ. If only the area functional is used, then the area-interaction point process is recovered. New point processes arise if we include the perimeter length functional, or the Euler functional (number of components minus number of holes). The main question addressed by the paper is that of when the resulting point process is well-defined: geometric arguments are used to establish conditions for the point process to be stable in the sense of Ruelle.
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7

Kendall, W. S., M. N. M. van Lieshout et A. J. Baddeley. « Quermass-interaction processes : conditions for stability ». Advances in Applied Probability 31, no 02 (juin 1999) : 315–42. http://dx.doi.org/10.1017/s0001867800009137.

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We consider a class of random point and germ-grain processes, obtained using a rather natural weighting procedure. Given a Poisson point process, on each point one places a grain, a (possibly random) compact convex set. Let Ξ be the union of all grains. One can now construct new processes whose density is derived from an exponential of a linear combination of quermass functionals of Ξ. If only the area functional is used, then the area-interaction point process is recovered. New point processes arise if we include the perimeter length functional, or the Euler functional (number of components minus number of holes). The main question addressed by the paper is that of when the resulting point process is well-defined: geometric arguments are used to establish conditions for the point process to be stable in the sense of Ruelle.
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8

Savin, Andreas, et Heinz-J�rgen Flad. « Density functionals for the Yukawa electron-electron interaction ». International Journal of Quantum Chemistry 56, no 4 (15 novembre 1995) : 327–32. http://dx.doi.org/10.1002/qua.560560417.

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9

Ontaneda, Jorge, Francesc Viñes, Francesc Illas et Ricardo Grau-Crespo. « Double-well potential energy surface in the interaction between h-BN and Ni(111) ». Physical Chemistry Chemical Physics 21, no 21 (2019) : 10888–94. http://dx.doi.org/10.1039/c8cp07880g.

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Density functional theory calculations with non-local correlation functionals, properly accounting for dispersion forces, predict the presence of two minima in the interaction energy between h-BN and Ni(111).
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10

ALMBLADH, C. O., U. VON BARTH et R. VAN LEEUWEN. « VARIATIONAL TOTAL ENERGIES FROM Φ- AND Ψ- DERIVABLE THEORIES ». International Journal of Modern Physics B 13, no 05n06 (10 mars 1999) : 535–41. http://dx.doi.org/10.1142/s0217979299000436.

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Starting from many-body perturbation theory we have constructed a new variational expression for the total energy of many-electron systems. This expression is a functional of two independent variables, the one-electron Green function and the screened Coulomb interaction. The new functional as well as a much older variational expression by Luttinger and Ward (LW) are tested on the interacting electron gas. Both functionals yield extraordinary accurate total energies although the new functional requires a much cruder input and is therefore easier to apply to more realistic systems.
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11

PAAR, N., T. MARKETIN, D. VRETENAR, Y. F. NIU, G. COLÒ, E. KHAN et J. MENG. « NUCLEAR EXCITATIONS AND WEAK INTERACTION RATES AT FINITE TEMPERATURE ». Modern Physics Letters A 25, no 21n23 (30 juillet 2010) : 1767–70. http://dx.doi.org/10.1142/s0217732310000289.

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Self-consistent theory frameworks have been introduced for description of excitations in nuclei at finite temperature, based on energy density functionals formulated using i) relativistic mean field Lagrangian with density dependent meson-nucleon vertex functions, and ii) Skyrme-type functionals. Finite temperature random phase approximation (FTRPA) has been employed in description of multipole excitations and charge-exchange modes. It is shown that in the temperature range T = 1–2 MeV additional transition strength appears at low energies due to thermal unblocking of single-particle orbitals close to the Fermi level. Within the finite temperature Hartree-Fock+RPA based on Skyrme functionals, the electron capture cross sections have been studied for target nuclei at temperatures relevant in modeling the supernova evolution.
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12

Mori-Sánchez, Paula, Aron J. Cohen et Weitao Yang. « Many-electron self-interaction error in approximate density functionals ». Journal of Chemical Physics 125, no 20 (28 novembre 2006) : 201102. http://dx.doi.org/10.1063/1.2403848.

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13

Dong, J. M., X. L. Shang, W. Zuo, Y. F. Niu et Y. Sun. « An effective Coulomb interaction in nuclear energy density functionals ». Nuclear Physics A 983 (mars 2019) : 133–44. http://dx.doi.org/10.1016/j.nuclphysa.2019.01.003.

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14

Zhao, Yan, et Donald G. Truhlar. « Density Functionals for Noncovalent Interaction Energies of Biological Importance ». Journal of Chemical Theory and Computation 3, no 1 (10 décembre 2006) : 289–300. http://dx.doi.org/10.1021/ct6002719.

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15

Dereudre, David. « The existence of quermass-interaction processes for nonlocally stable interaction and nonbounded convex grains ». Advances in Applied Probability 41, no 3 (septembre 2009) : 664–81. http://dx.doi.org/10.1239/aap/1253281059.

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We prove the existence of infinite-volume quermass-interaction processes in a general setting of nonlocally stable interaction and nonbounded convex grains. No condition on the parameters of the linear combination of the Minkowski functionals is assumed. The only condition is that the square of the random radius of the grain admits exponential moments for all orders. Our methods are based on entropy and large deviation tools.
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16

Dereudre, David. « The existence of quermass-interaction processes for nonlocally stable interaction and nonbounded convex grains ». Advances in Applied Probability 41, no 03 (septembre 2009) : 664–81. http://dx.doi.org/10.1017/s0001867800003517.

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We prove the existence of infinite-volume quermass-interaction processes in a general setting of nonlocally stable interaction and nonbounded convex grains. No condition on the parameters of the linear combination of the Minkowski functionals is assumed. The only condition is that the square of the random radius of the grain admits exponential moments for all orders. Our methods are based on entropy and large deviation tools.
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17

Paar, N., T. Marketin, D. Vale et D. Vretenar. « Modeling nuclear weak-interaction processes with relativistic energy density functionals ». International Journal of Modern Physics E 24, no 09 (septembre 2015) : 1541004. http://dx.doi.org/10.1142/s0218301315410049.

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Relativistic energy density functionals have become a standard framework for nuclear structure studies of ground state properties and collective excitations over the entire nuclide chart. In this paper, we review recent developments in modeling nuclear weak-interaction processes: Charge-exchange excitations and the role of isoscalar proton–neutron pairing, charged-current neutrino–nucleus reactions relevant for supernova evolution and neutrino detectors and calculation of β-decay rates for r-process nucleosynthesis.
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18

Leininger, Thierry, Hermann Stoll, Hans-Joachim Werner et Andreas Savin. « Combining long-range configuration interaction with short-range density functionals ». Chemical Physics Letters 275, no 3-4 (août 1997) : 151–60. http://dx.doi.org/10.1016/s0009-2614(97)00758-6.

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19

NIKŠIĆ, T., D. VRETENAR et P. RING. « BEYOND THE RELATIVISTIC MEAN-FIELD APPROXIMATION : CONFIGURATION MIXING CALCULATIONS ». International Journal of Modern Physics E 20, no 02 (février 2011) : 459–64. http://dx.doi.org/10.1142/s0218301311017855.

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A class of relativistic nuclear energy density functionals is explored, in which only nucleon degrees of freedom are explicitly used in the construction of effective interaction terms. Short-distance correlations, as well as intermediate and long-range dynamics, are encoded in the nucleon-density dependence of the strength functionals of an effective interaction Lagrangian. The resulting phenomenological effective interaction, adjusted to experimental binding energies of a large set of axially deformed nuclei, together with a new separable pairing interaction adjusted to reproduce the pairing gap in nuclear matter calculated with the Gogny force, is applied in the description of the quadrupole dynamics in Pt isotopes.
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20

Erhard, Jannis, Steffen Fauser, Egor Trushin et Andreas Görling. « Scaled σ-functionals for the Kohn–Sham correlation energy with scaling functions from the homogeneous electron gas ». Journal of Chemical Physics 157, no 11 (21 septembre 2022) : 114105. http://dx.doi.org/10.1063/5.0101641.

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The recently introduced σ-functionals constitute a new type of functionals for the Kohn–Sham (KS) correlation energy. σ-Functionals are based on the adiabatic-connection fluctuation–dissipation theorem, are computationally closely related to the well-known direct random phase approximation (dRPA), and are formally rooted in many-body perturbation theory along the adiabatic connection. In σ-functionals, the function of the eigenvalues σ of the Kohn–Sham response matrix that enters the coupling constant and frequency integration in the dRPA is replaced by another function optimized with the help of reference sets of atomization, reaction, transition state, and non-covalent interaction energies. σ-Functionals are highly accurate and yield chemical accuracy of 1 kcal/mol in reaction or transition state energies, in main group chemistry. A shortcoming of σ-functionals is their inability to accurately describe processes involving a change of the electron number, such as ionizations or electron attachments. This problem is attributed to unphysical self-interactions caused by the neglect of the exchange kernel in the dRPA and σ-functionals. Here, we tackle this problem by introducing a frequency- and σ-dependent scaling of the eigenvalues σ of the KS response function that models the effect of the exchange kernel. The scaling factors are determined with the help of the homogeneous electron gas. The resulting scaled σ-functionals retain the accuracy of their unscaled parent functionals but in addition yield very accurate ionization potentials and electron affinities. Moreover, atomization and total energies are found to be exceptionally accurate. Scaled σ-functionals are computationally highly efficient like their unscaled counterparts.
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21

Peschka, Dirk, Andrea Zafferi, Luca Heltai et Marita Thomas. « Variational Approach to Fluid-Structure Interaction via GENERIC ». Journal of Non-Equilibrium Thermodynamics 47, no 2 (11 février 2022) : 217–26. http://dx.doi.org/10.1515/jnet-2021-0081.

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Abstract We present a framework to systematically derive variational formulations for fluid-structure interaction problems based on thermodynamical driving functionals and geometric structures in different coordinate systems by suitable transformations within this formulation. Our approach provides a promising basis to construct structure-preserving discretization strategies.
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22

Kronik, Leeor, et Stephan Kümmel. « Piecewise linearity, freedom from self-interaction, and a Coulomb asymptotic potential : three related yet inequivalent properties of the exact density functional ». Physical Chemistry Chemical Physics 22, no 29 (2020) : 16467–81. http://dx.doi.org/10.1039/d0cp02564j.

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Three properties of the exact energy functional of DFT are important in general and for spectroscopy in particular, but are not necessarily obeyed by approximate functionals. We explain what they are, why they are important, and how they are related yet inequivalent.
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23

Mohammadi, Mohsen Doust, et Hewa Y. Abdullah. « DFT Study for Adsorbing of Bromine Monochloride onto BNNT (5,5), BNNT (7,0), BC2NNT (5,5), and BC2NNT (7,0) ». Journal of Computational Biophysics and Chemistry 20, no 08 (24 novembre 2021) : 765–83. http://dx.doi.org/10.1142/s2737416521500472.

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The study of intermolecular interactions is of great importance. This study attempted to quantitatively examine the interactions between bromine monochloride (BrCl) with pristine boron nitride nanotube (BNNT) armchair (5,5) and zigzag (7,0) as well as armchair (5,5) BC2NNT and zigzag (7,0) BC2NNT in vacuum. Quantum mechanical studies of such systems are possible in the density functional theory (DFT) framework. For this purpose, various functionals, such as B3LYP-D3, [Formula: see text]B97XD, and M062X, have been used. One of the most suitable basis functionals for the systems studied in this research is 6-311G (d), which has been used in both optimization calculations and calculations related to wave function analyses. The main part of this work is the study of various analyses that reveal the nature of the intermolecular interactions between the two components introduced above. The results of conceptual DFT, natural bond orbital, non-covalent interactions, and quantum theory of atoms in molecules (QTAIM) were consistent and in favor of physical adsorption in all systems. Gallium had more adsorption energy than other dopants. The HOMO–LUMO energy gaps were as follows: BNNT (5,5): 10.296, BNNT (7,0): 9.015, BC2NNT (5,5): 7.022, and BC2NNT (7,0): 5.979[Formula: see text]eV at B3LYP-D3/6-311G (d) model chemistry. The strongest interaction is related to the BC2NNT (7,0)/BrCl cluster: [Formula: see text][Formula: see text]eV. The results of QTAIM and NCI analysis identified the intermolecular interactions of the type of strong van der Waals interaction for these nanotubes. The sensitivity of the adsorption increased when a gas molecule interacted with carbon-doped BNNT, and the change in the frontier orbital gap could be used to design nanosensors to detect BrCl gas.
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24

Rutledge, Lesley R., et Stacey D. Wetmore. « The assessment of density functionals for DNA–protein stacked and T-shaped complexes ». Canadian Journal of Chemistry 88, no 8 (août 2010) : 815–30. http://dx.doi.org/10.1139/v10-046.

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The present work uses 129 nucleobase – amino acid CCSD(T)/CBS stacking and T-shaped interaction energies as reference data to test the ability of various density functionals with double-zeta quality basis sets, as well as some semi-empirical and molecular mechanics methods, to accurately describe noncovalent DNA–protein π–π and π+–π interactions. The goal of this work is to identify methods that can be used in hybrid approaches (QM/MM, ONIOM) for large-scale modeling of enzymatic systems involving active-site (substrate) π–π contacts. Our results indicate that AMBER is a more appropriate choice for the lower-level method in hybrid techniques than popular semi-empirical methods (AM1, PM3), and suggest that AMBER accurately describes the π–π interactions found throughout DNA–protein complexes. The M06–2X and PBE-D density functionals were found to provide very promising descriptions of the 129 nucleobase – amino acid interaction energies, which suggests that these may be the most suitable methods for describing high-level regions. Therefore, M06–2X and PBE-D with both the 6–31G(d) and 6–31+G(d,p) basis sets were further examined through potential-energy surface scans to better understand how these techniques describe DNA–protein π–π interactions in both minimum and nonminimum regions of the potential-energy surfaces, which is critical information when modeling enzymatic reaction pathways. Our results suggest that studies of stacked nucleobase – amino acid systems should implement the PBE-D/6–31+G(d,p) method. However, if T-shaped contacts are involved and (or) smaller basis sets must be considered due to limitations in computational resources, then M06–2X/6–31G(d) provides an overall excellent description of both nucleobase – amino acid stacking and T-shaped interactions for a range of DNA–protein π–π and π+–π interactions.
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25

Pal, Snehanshu, et T. K. Kundu. « Stability Analysis and Frontier Orbital Study of Different Glycol and Water Complex ». ISRN Physical Chemistry 2013 (13 janvier 2013) : 1–16. http://dx.doi.org/10.1155/2013/753139.

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A detailed theoretical study of hydrogen-bond formation in different polyethylene glycol + water complex and dipropylene glycol + water have been performed by Hartree Fock (HF) method, second-order Møller-Plesset perturbation theory (MP2), and density functional theory (DFT) using 6-31++G(d,p) basis set. B3LYP DFT-D, WB97XD, M06, and M06-2X functionals have been used to describe highly dispersive hydrogen-bond formation appropriately. Geometrical parameters, interaction energies, deformation energies, deviation of potential energy curves of hydrogen bonded O–H from that of free O–H, frontier orbitals, and charge transfer have been studied to analyze stability and nature of hydrogen bond formation of various glycol and water complexes. It is found that WB97XD is best among all the applied DFT functionals to describe hydrogen bond interaction, and intermolecular hydrogen bonds have higher covalent character and accordingly higher strength when glycol acts as proton donor for glycol + 1 water complex system.
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26

Stumpf, H. « Why Quarks are Different from Leptons – An Explanation by a Fermionic Substructure of Leptons and Quarks ». Zeitschrift für Naturforschung A 59, no 11 (1 novembre 2004) : 750–64. http://dx.doi.org/10.1515/zna-2004-1104.

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To explain the difference between leptons and quarks, it is assumed that electroweak gauge bosons, leptons and quarks are composites of elementary fermionic constituents denoted by partons (not to be identified with quarks) or subfermions, respectively. The dynamical law of these constituents is assumed to be given by a relativistically invariant nonlinear spinor field theory with local interaction, canonical quantization, selfregularization and probability interpretation. According to the general requirements of field operator algebraic theory, this model is formulated in algebraic Schroedinger representation referred to generating functionals in functional state spaces. The derivation of the corresponding effective dynamics for the composite particles is studied by the construction of a map between the spinor field state functionals and the state functionals of the effective theory for gauge bosons, leptons and quarks. A closer examination of this map shows that it is then and then only selfconsistent if certain boundary conditions are satisfied. The latter enforce in the case of electroweak symmetry breaking the difference between lepton and quark states. This difference can be analytically expressed as conditions to be imposed on the wave functions of these composite particles and leads ultimately to the introduction and interpretation of color for quarks, i.e., the characteristic of their strong interaction
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27

Tetteh, Samuel. « Coordination Behavior of Ni2+, Cu2+, and Zn2+ in Tetrahedral 1-Methylimidazole Complexes : A DFT/CSD Study ». Bioinorganic Chemistry and Applications 2018 (2018) : 1–8. http://dx.doi.org/10.1155/2018/3157969.

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The interaction between nickel (Ni2+), copper (Cu2+), and zinc (Zn2+) ions and 1-methylimidazole has been studied by exploring the geometries of eleven crystal structures in the Cambridge Structural Database (CSD). The coordination behavior of the respective ions was further investigated by means of density functional theory (DFT) methods. The gas-phase complexes were fully optimized using B3LYP/GENECP functionals with 6-31G∗ and LANL2DZ basis sets. The Ni2+ and Cu2+ complexes show distorted tetrahedral geometries around the central ions, with Zn2+ being a perfect tetrahedron. Natural bond orbital (NBO) analysis and natural population analysis (NPA) show substantial reduction in the formal charge on the respective ions. The interaction between metal d-orbitals (donor) and ligand orbitals (acceptor) was also explored using second-order perturbation of the Fock matrix. These interactions followed the order Ni2+ > Cu2+ > Zn2+ with Zn2+ having the least interaction with the ligand orbitals. Examination of the frontier orbitals shows the stability of the complexes in the order Ni2+ > Cu2+ < Zn2+ which is consistent with the Irving–Williams series.
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28

Götz, Andreas W., S. Maya Beyhan et Lucas Visscher. « Performance of Kinetic Energy Functionals for Interaction Energies in a Subsystem Formulation of Density Functional Theory ». Journal of Chemical Theory and Computation 5, no 12 (2 novembre 2009) : 3161–74. http://dx.doi.org/10.1021/ct9001784.

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29

Thorpe, Matthew, et Florian Theil. « Asymptotic analysis of the Ginzburg–Landau functional on point clouds ». Proceedings of the Royal Society of Edinburgh : Section A Mathematics 149, no 2 (27 décembre 2018) : 387–427. http://dx.doi.org/10.1017/prm.2018.32.

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AbstractThe Ginzburg–Landau functional is a phase transition model which is suitable for classification type problems. We study the asymptotics of a sequence of Ginzburg–Landau functionals with anisotropic interaction potentials on point clouds Ψnwherendenotes the number data points. In particular, we show the limiting problem, in the sense of Γ-convergence, is related to the total variation norm restricted to functions taking binary values, which can be understood as a surface energy. We generalize the result known for isotropic interaction potentials to the anisotropic case and add a result concerning the rate of convergence.
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30

Kégl, Tamás. « DFT Study on the Co-Xe Bond in the HCo(CO)3Xe Adduct ». Journal of Quantum Chemistry 2014 (2 janvier 2014) : 1–5. http://dx.doi.org/10.1155/2014/639851.

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The metal-xenon interaction has been studied in hydrido-cobalt-carbonyl complexes by means of density functional methods. The method of choice has been selected after testing various functionals including dispersion correction on the bond dissociation enthalpy of Xe in the Cr(CO)5Xe adduct. In general, the long range corrected versions of popular gradient-corrected functionals performed well. In particular, LC-mPWPW91 resulted in a perfect match with available experimental data; therefore this functional was selected for the computation of HCo(CO)3Xe adducts. For HCo(CO)3Xe two isomers have been located; the structure with CS symmetry has proved to be more stable by 5.3 kcal/mol than the C3V adduct in terms of free energy. The formation of HCo(CO)3Xe is, however, endergonic by 3.5 kcal/mol for the CS isomer.
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31

CAMAR-EDDINE, M., et P. SEPPECHER. « CLOSURE OF THE SET OF DIFFUSION FUNCTIONALS WITH RESPECT TO THE MOSCO-CONVERGENCE ». Mathematical Models and Methods in Applied Sciences 12, no 08 (août 2002) : 1153–76. http://dx.doi.org/10.1142/s0218202502002069.

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We characterize the functionals which are Mosco-limits, in the L2(Ω) topology, of some sequence of functionals of the kind [Formula: see text] where Ω is a bounded domain of ℝN (N ≥ 3). It is known that this family of functionals is included in the closed set of Dirichlet forms. Here, we prove that the set of Dirichlet forms is actually the closure of the set of diffusion functionals. A crucial step is the explicit construction of a composite material whose effective energy contains a very simple nonlocal interaction.
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32

Yüksel, Esra, Tomohiro Oishi et Nils Paar. « Nuclear Equation of State in the Relativistic Point-Coupling Model Constrained by Excitations in Finite Nuclei ». Universe 7, no 3 (19 mars 2021) : 71. http://dx.doi.org/10.3390/universe7030071.

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Nuclear equation of state is often described in the framework of energy density functional. However, the isovector channel in most functionals has been poorly constrained, mainly due to rather limited available experimental data to probe it. Only recently, the relativistic nuclear energy density functional with an effective point-coupling interaction was constrained by supplementing the ground-state properties of nuclei with the experimental data on dipole polarizability and isoscalar monopole resonance energy in 208Pb, resulting in DD-PCX parameterization. In this work, we pursue a complementary approach by introducing a family of 8 relativistic point-coupling functionals that reproduce the same nuclear ground-state properties, including binding energies and charge radii, but in addition have a constrained value of symmetry energy at saturation density in the range J = 29, 30, …, 36 MeV. In the next step, this family of functionals is employed in studies of excitation properties such as dipole polarizability and magnetic dipole transitions, and the respective experimental data are used to validate the optimal choice of functional as well as to assess reliable values of the symmetry energy and slope of the symmetry energy at saturation.
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Gerosa, Matteo. « Special issue on self-interaction corrected functionals for solids and surfaces ». Journal of Physics : Condensed Matter 30, no 23 (17 mai 2018) : 230301. http://dx.doi.org/10.1088/1361-648x/aac150.

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Dutoi, Anthony D., et Martin Head-Gordon. « Self-interaction error of local density functionals for alkali–halide dissociation ». Chemical Physics Letters 422, no 1-3 (avril 2006) : 230–33. http://dx.doi.org/10.1016/j.cplett.2006.02.025.

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35

Choksi, Rustum, Razvan C. Fetecau et Ihsan Topaloglu. « On minimizers of interaction functionals with competing attractive and repulsive potentials ». Annales de l'Institut Henri Poincare (C) Non Linear Analysis 32, no 6 (novembre 2015) : 1283–305. http://dx.doi.org/10.1016/j.anihpc.2014.09.004.

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Fois, Ettore S., James I. Penman et Paul A. Madden. « Self‐interaction corrected density functionals and the structure of metal clusters ». Journal of Chemical Physics 98, no 8 (15 avril 1993) : 6352–60. http://dx.doi.org/10.1063/1.464828.

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37

Bakhshi, K., F. Mollaamin, A. Ilkhani et M. Monajjemi. « Self-Interaction Error of Local Density Functionals for Molecules and Nanotubes ». Fullerenes, Nanotubes and Carbon Nanostructures 19, no 8 (novembre 2011) : 692–99. http://dx.doi.org/10.1080/1536383x.2010.515759.

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38

Pastorczak, Ewa, et Katarzyna Pernal. « Ensemble density variational methods with self- and ghost-interaction-corrected functionals ». Journal of Chemical Physics 140, no 18 (14 mai 2014) : 18A514. http://dx.doi.org/10.1063/1.4866998.

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39

Janesko, Benjamin G. « Unification of Perdew–Zunger self-interaction correction, DFT+U, and Rung 3.5 density functionals ». Journal of Chemical Physics 157, no 15 (21 octobre 2022) : 151101. http://dx.doi.org/10.1063/5.0109338.

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This Communication presents a unified derivation of three different approximations used in density functional theory (DFT): the Perdew–Zunger self-interaction correction (PZSIC), the Hubbard correction DFT+U, and the Rung 3.5 density functionals. All three approximations can be derived by introducing electron self-interaction into the Kohn–Sham (KS) reference system of noninteracting electrons. The derivation uses the Adiabatic Projection formalism: one projects the electron–electron interaction operator onto certain states, introduces the projected operator into the reference system, and defines a density functional for the remainder. Projecting onto individual localized KS orbitals recovers our previous derivation of the PZSIC [B. G. Janesko, J. Phys. Chem. Lett. 13, 5698–5702 (2022)]. Projecting onto localized atom-centered orbitals recovers a variant of DFT+U. Projecting onto localized states at each point in space recovers Rung 3.5 approaches. New results include an “atomic state PZSIC” that does not require localizing the KS orbitals, a demonstration that typical Hubbard U parameters reproduce a scaled-down PZSIC, and a Rung 3.5 variant of DFT+U that does not require choosing atom-dependent states.
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40

Mpourmpakis, Giannis, et George E. Froudakis. « Assessing the Density Functional Theory in the Hydrogen Storage Problem ». Journal of Nanoscience and Nanotechnology 8, no 6 (1 juin 2008) : 3091–96. http://dx.doi.org/10.1166/jnn.2008.107.

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A variety of high and low level ab-initio calculations have been performed to calculate hydrogen's physisorption binding energy on carbon nanotube's walls. This study focuses on the performance of several functionals on treating the H2-carbon nanotube interaction within the Density Functional Theory. Our results show that the behavior of the exchange functional in the low density region plays an important role in describing this weak van der Waals type of interaction. By comparing the binding energy values obtained on each theoretical level and interpreting the results in terms of %wt percentages of hydrogen storage using the Langmuir isotherms, we proposed possible ways to treat computationally the hydrogen storage problem within the DFT.
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41

Gebauer, Ralph, Morrel H. Cohen et Roberto Car. « A well-scaling natural orbital theory ». Proceedings of the National Academy of Sciences 113, no 46 (1 novembre 2016) : 12913–18. http://dx.doi.org/10.1073/pnas.1615729113.

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We introduce an energy functional for ground-state electronic structure calculations. Its variables are the natural spin-orbitals of singlet many-body wave functions and their joint occupation probabilities deriving from controlled approximations to the two-particle density matrix that yield algebraic scaling in general, and Hartree–Fock scaling in its seniority-zero version. Results from the latter version for small molecular systems are compared with those of highly accurate quantum-chemical computations. The energies lie above full configuration interaction calculations, close to doubly occupied configuration interaction calculations. Their accuracy is considerably greater than that obtained from current density-functional theory approximations and from current functionals of the one-particle density matrix.
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42

BALLY, B., B. AVEZ, M. BENDER et P. H. HEENEN. « SYMMETRY RESTORATION FOR ODD-MASS NUCLEI WITH A SKYRME ENERGY DENSITY FUNCTIONAL ». International Journal of Modern Physics E 21, no 05 (mai 2012) : 1250026. http://dx.doi.org/10.1142/s0218301312500267.

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In these proceedings, we report first results for particle-number and angular-momentum projection of self-consistently blocked triaxial one-quasiparticle HFB states for the description of odd-A nuclei in the context of regularized multi-reference energy density functionals, using the entire model space of occupied single-particle states. The SIII parametrization of the Skyrme energy functional and a volume-type pairing interaction are used.
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43

Liu, Xifeng, Wen Yuan, Chaokang Gu, Wenhao Huang et Weixin Hu. « Nature of Sigma-Type Lithium Bonding Interaction in Nanoscale ». Nano LIFE 04, no 04 (décembre 2014) : 1441020. http://dx.doi.org/10.1142/s1793984414410207.

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Li-based rechargeable batteries are becoming popular power sources for biomedical devices and healthcare equipment. In nanoscale, lithium bonds may associate with intermolecular noncovalent interactions when Li atoms are shared by adjacent atoms inside rechargeable Li batteries. Theoretical study of lithium boding interactions thus is of paramount importance for a better understanding of the working mechanisms and designing high-efficient electrode–electrolyte interfaces from nanolevel for Li-based batteries. In this study, we used state-of-the-art theoretical methods, with inclusion of density functional theory/symmetry-adapted perturbation theory (DFT/SAPT), density functional reactivity theory (DFRT) and energy decomposition analysis (EDA), to delve into the nature of lithium bonding interactions. Our results showed that B3LYP outperforms all other functionals under consideration in the conventional supramolecular scheme, indicating that the formation of a lithium bond is not dispersion-driven. The calculated PBE0/SAPT and B3LYP/EDA data are consistent with each other, unravelling that the lithium bond is mainly of an electrostatically driven nature. Both steric hindrance and exchange-correlation potentials also make important contributions when two-variable fitting is considered. These results provide new sight in understanding lithium atom interactions for potential lithium-based batteries applications.
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44

Mohd Nabil, Nur Najwa-Alyani, et Lee Sin Ang. « Selecting Suitable Functionals and Basis Sets on the Study Structural and Adsorption of Urea-Kaolinite System Using Cluster Method ». Indonesian Journal of Chemistry 22, no 2 (15 février 2022) : 361. http://dx.doi.org/10.22146/ijc.68599.

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Kaolinite is an essential mineral with numerous applications across many sectors. One of them is in the agricultural industry, in which it is a crucial component in the method of controlled-release fertilizer. This manuscript reports the use of different functionals and basis sets on the structural and electronic properties of kaolinite's surface, intending to find reliable methods among those tested. Four different functionals, B3LYP, CAM-B3LYP, M06-2X, TPSSTPSS, complemented with various basis sets, were used in this study. The results show that TPSSTPSS complement with 6-311G** provides good agreement with previous research and experimental results among different functionals and basis sets used. The quantitative analysis was done to optimize the kaolinite molecule. Selected extrema points were used to place the urea molecule for the interaction of urea-kaolinite studies. The urea's interaction with kaolinite was reported at a different interaction site in the gas phase and different orientations of the urea molecule. Urea molecule was optimized above the Al–O and Si–O surfaces with their energy difference calculated. Our results showed that both surfaces act as promising adsorbents among the different orientations of the urea on both the Al–O and Si–O surfaces. However, Al–O, and Si–O had another preferable interaction site to the urea molecules.
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45

Posada-Pérez, Sergio, David Santos-Carballal, Umberto Terranova, Alberto Roldan, Francesc Illas et Nora H. de Leeuw. « CO2 interaction with violarite (FeNi2S4) surfaces : a dispersion-corrected DFT study ». Physical Chemistry Chemical Physics 20, no 31 (2018) : 20439–46. http://dx.doi.org/10.1039/c8cp03430c.

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The interaction between the CO2 molecule and the violarite FeNi2S4{001} and {111} surfaces is studied using different exchange–correlation functionals and long-range dispersion correction approximations.
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46

Mester, Dávid, et Mihály Kállay. « Reduced-Scaling Approach for Configuration Interaction Singles and Time-Dependent Density Functional Theory Calculations Using Hybrid Functionals ». Journal of Chemical Theory and Computation 15, no 3 (31 janvier 2019) : 1690–704. http://dx.doi.org/10.1021/acs.jctc.8b01199.

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47

Tetteh, Samuel, et Ruphino Zugle. « Theoretical Study of Terminal Vanadium(V) Chalcogenido Complexes Bearing Chlorido and Methoxido Ligands ». Journal of Chemistry 2017 (2017) : 1–8. http://dx.doi.org/10.1155/2017/6796321.

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Solvent (methanol) coordinated vanadium(V) chalcogenido complexes bearing chlorido and methoxido ligands have been studied computationally by means of density functional (DFT) methods. The gas phase complexes were fully optimized using B3LYP/GEN functionals with 6-31+G⁎⁎ and LANL2DZ basis sets. The optimized complexes show distorted octahedral geometries around the central vanadium atom. The ligand pπ-vanadium dπ interactions were analyzed by natural bond order (NBO) and natural population analyses (NPA). These results show strong stabilization of the V=O bond as was further confirmed by the analyses of the frontier molecular orbitals (FMOs). Second-order perturbation analyses also revealed substantial delocalization of lone pair electrons from the oxido ligand into vacant non-Lewis (Rydberg) orbitals as compared to the sulfido and seleno analogues. These results show significant ligand-to-metal charge transfer (LMCT) interactions. Full interaction map (FIM) of the reference complex confirms hydrogen bond interactions involving the methanol (O-H) and the chlorido ligand.
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48

Cohen, Aron J., Paula Mori-Sánchez et Weitao Yang. « Development of exchange-correlation functionals with minimal many-electron self-interaction error ». Journal of Chemical Physics 126, no 19 (21 mai 2007) : 191109. http://dx.doi.org/10.1063/1.2741248.

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49

Csonka, Gábor I., Oleg A. Vydrov, Gustavo E. Scuseria, Adrienn Ruzsinszky et John P. Perdew. « Diminished gradient dependence of density functionals : Constraint satisfaction and self-interaction correction ». Journal of Chemical Physics 126, no 24 (28 juin 2007) : 244107. http://dx.doi.org/10.1063/1.2743985.

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50

Miao, Junjian, Shugui Hua et Shuhua Li. « Assessment of density functionals on intramolecular dispersion interaction in large normal alkanes ». Chemical Physics Letters 541 (juillet 2012) : 7–11. http://dx.doi.org/10.1016/j.cplett.2012.05.067.

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