Littérature scientifique sur le sujet « Gaussian-Type atomic orbitals »
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Articles de revues sur le sujet "Gaussian-Type atomic orbitals"
Gomes, Andr� Severo Pereira, et Rog�rio Custodio. « Exact Gaussian expansions of Slater-type atomic orbitals ». Journal of Computational Chemistry 23, no 10 (22 mai 2002) : 1007–12. http://dx.doi.org/10.1002/jcc.10090.
Texte intégralDesmarais, N., G. Dancausse et S. Fliszár. « A simple quality test for self-consistent-field atomic orbitals ». Canadian Journal of Chemistry 71, no 2 (1 février 1993) : 175–79. http://dx.doi.org/10.1139/v93-025.
Texte intégralMohammed, Tawfik Mahmood. « Mathematical modeling of the electronic structure of Titanium dioxide \((TiO_2 )_6\) nanoparticles ». University of Aden Journal of Natural and Applied Sciences 24, no 2 (22 mars 2022) : 519–26. http://dx.doi.org/10.47372/uajnas.2020.n2.a19.
Texte intégralMitroy, J. « A Hartree - Fock Program for Atomic Structure Calculations ». Australian Journal of Physics 52, no 6 (1999) : 973. http://dx.doi.org/10.1071/ph99042.
Texte intégralKuang, Jiyun, et C. D. Lin. « Molecular integrals over spherical Gaussian-type orbitals : I ». Journal of Physics B : Atomic, Molecular and Optical Physics 30, no 11 (14 juin 1997) : 2529–48. http://dx.doi.org/10.1088/0953-4075/30/11/007.
Texte intégralDacosta, Herbert F. M., Milan Trsic et Alfredo M. Simas. « Hydrogen-type orbitals in terms of Gaussian functions ». International Journal of Quantum Chemistry 65, no 2 (1997) : 143–50. http://dx.doi.org/10.1002/(sici)1097-461x(1997)65:2<143 ::aid-qua5>3.0.co;2-w.
Texte intégralBerlu, Lilian, et Philip Hoggan. « Useful Integrals for Ab-Initio Molecular Quantum Similarity Measurements Using Slater Type Atomic Orbitals ». Journal of Theoretical and Computational Chemistry 02, no 02 (juin 2003) : 147–61. http://dx.doi.org/10.1142/s0219633603000513.
Texte intégralTanaka, Kiyoaki. « X-ray molecular orbital analysis. I. Quantum mechanical and crystallographic framework ». Acta Crystallographica Section A Foundations and Advances 74, no 4 (1 juillet 2018) : 345–56. http://dx.doi.org/10.1107/s2053273318005478.
Texte intégralRaynaud, Christophe, Laurent Maron, Jean-Pierre Daudey et Franck Jolibois. « Reconsidering Car–Parrinello molecular dynamics using direct propagation of molecular orbitals developed upon Gaussian type atomic orbitals ». Phys. Chem. Chem. Phys. 6, no 17 (2004) : 4226–32. http://dx.doi.org/10.1039/b402163k.
Texte intégralFernández Rico, J., R. López, I. Ema et G. Ramírez. « Deformed atoms in molecules : analytical representation of atomic densities for Gaussian type orbitals ». Journal of Molecular Structure : THEOCHEM 727, no 1-3 (août 2005) : 115–21. http://dx.doi.org/10.1016/j.theochem.2005.02.028.
Texte intégralThèses sur le sujet "Gaussian-Type atomic orbitals"
Lygatsika, Ioanna-Maria. « Méthodes numériques pour les discrétisations gaussiennes des problèmes en structure électronique ». Electronic Thesis or Diss., Sorbonne université, 2024. http://www.theses.fr/2024SORUS149.
Texte intégralMolecular simulation is among the most common tools in modern chemistry. Suchsimulations often suffer from several computational bottlenecks that reducetheir performance when applied to large systems of molecules or atoms. Thisthesis primarily focuses on the limitations arising from the use ofatom-centered basis functions for the discretization of Schrödinger-typeequations for molecules, which is a popular type of discretization in quantumchemistry applications. We adopt a numerical analysis approach to formulate andtackle such limitations. The present work addresses two of the most impactfulissues related to Gaussian-type atom-centered basis sets, namely, the evaluationof integrals on the basis functions and the generation of such basis sets. Bothissues significantly affect the computational cost and memory requirements ofmolecular simulations. Our main goal is to design novel mathematical methods aswell as new efficient low-complexity algorithms improving modern molecularsimulations. The main contributions of this thesis are twofold: first,accelerating the evaluation of high-dimensional integrals on atom-centered basisfunctions, and, second, establishing a posteriori error estimators foratom-centered discretizations of linear eigenvalue problems. For the firstpurpose, we developed a new density fitting method for approximating theone-electron density, beyond the existing classical and robust density fittingmethods of the literature, achieving tunable cost reduction via sparse low-rankapproximation based on linear dependency elimination and the pivoted Choleskydecomposition. Our scheme is presented using a novel formalism of discreteoptimization and shortest path search on graphs. In addition, we generalizedour main techniques by developing a new atomic-position-independent densityfitting scheme using the reduced basis method. The numerical performance of ourmethods is demonstrated by numerical results of an application to density-basedintermolecular electrostatic interaction energy calculations in chemistry. Forthe second purpose, our work constitutes an extension of residual-based aposteriori error estimation theory to Gaussian discretizations over unboundeddomains. Such a setting, which is routinely used in chemistry, was lackingtheoretical investigation in the mathematical literature up to now. Ourcontribution on this domain paves the way towards adaptive and automaticgeneration of atom-centered basis sets. As numerical evidence, we presentpreliminary numerical results of an application to electronic structure theorycalculations. To sum up, atom-centered Gaussian basis sets are widely used inmolecular simulations. The conclusions of this thesis provide insights to thenumerical analysis as well as to the computational aspects of the use of suchbasis sets in practice, while numerically demonstrating the ability of ourmethodologies to improve realistic simulations in chemistry
Zapata, Abellán Felipe. « Electron dynamics induced by single and multiphoton processes in atoms and molecules ». Thesis, Sorbonne université, 2019. http://www.theses.fr/2019SORUS431.
Texte intégralThe present PhD thesis contributes to the development of numerical methods used to reproduce the electron dynamics induced by single and multiphoton processes in atoms and molecules. In the perturbative regime, photoexcitation and photoionization have been studied in atoms with range-separated density-functional theory, in order to take into account the electron-electron interaction effects. Moreover, in the non-perturbative regime, above-threshold ionization and high-harmonic generation spectra have been simulated using different representations for the time-dependent wave function for the purpose of describing the continuum states of the irradiated system. Our studies open the possibility of exploring matter-radiation processes in more complex systems
HUANG, KUN-HAO, et 黃坤灝. « Atomic rydberg state calculations using Gaussian type orbitals ». Thesis, 1986. http://ndltd.ncl.edu.tw/handle/91555484882408831377.
Texte intégralChapitres de livres sur le sujet "Gaussian-Type atomic orbitals"
Ammar, Abdallah, Arnaud Leclerc et Lorenzo Ugo Ancarani. « Multicenter integrals involving complex Gaussian-type functions ». Dans New Electron Correlation Methods and their Applications, and Use of Atomic Orbitals with Exponential Asymptotes, 287–304. Elsevier, 2021. http://dx.doi.org/10.1016/bs.aiq.2021.05.006.
Texte intégralWilliamson, A. J., R. Q. Hood et J. C. Grossman. « Linear-scaling quantum Monte Carlo calculations ». Dans Quantum Monte Carlo, 131. Oxford University PressNew York, NY, 2007. http://dx.doi.org/10.1093/oso/9780195310108.003.00134.
Texte intégralMa, A., M. D. Towler, N. D. Drummond et R. J. Needs. « Scheme for adding electron-nucleus cusps to Gaussian orbitals ». Dans Quantum Monte Carlo, 155. Oxford University PressNew York, NY, 2007. http://dx.doi.org/10.1093/oso/9780195310108.003.00159.
Texte intégralLu, S. I. « The accuracy of diffusion quantum l\fonte Carlo simulations in the determination of molecular equilibrium structures ». Dans Quantum Monte Carlo, 150. Oxford University PressNew York, NY, 2007. http://dx.doi.org/10.1093/oso/9780195310108.003.00154.
Texte intégralActes de conférences sur le sujet "Gaussian-Type atomic orbitals"
Yükçü, Niyazi. « Atomic Gaussian type orbitals and their Fourier transforms via the Rayleigh expansion ». Dans 9TH INTERNATIONAL PHYSICS CONFERENCE OF THE BALKAN PHYSICAL UNION (BPU-9). AIP Publishing LLC, 2016. http://dx.doi.org/10.1063/1.4944154.
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