Numerical solution of Poisson’s equation in polyatomic molecules

Keywords

Polyatomic ion, Coulomb, Poisson's equation, Poisson distribution, Physics

References

• LINPACK Users' GuideJack Dongarra, C Moler, James R. Bunch — 1987
• Quantum Theory of MatterJohn C. Slater — 1952
• A multicenter numerical integration scheme for polyatomic moleculesAxel D. Becke — 1988
• Optimal numerical integration on a sphereA. D. Mclaren — 1963
• Mathematical Methods for PhysicistsGeorge B. Arfken, Albert A. Mullin — 1967
• Fully numerical hartree-fock methods for moleculesLeif Laaksonen, Pekka Pyykkö, Dage Sundholm — 1986
• Approximate calculation of multiple integralsW. G., A. H. Stroud — 1973
• Handbook of Mathematical Functions.Juliette Florentin, Milton Abramowitz, Irene A. Stegun — 1966
• Numerical Hartree-Fock-Slater Calculations on Diatomic MoleculesAxel D. Becke — 1982
• Formulae for Numerical DifferentiationW. G. Bickley — 1941
• Classical Electrodynamics (2nd edn)M. G. Brereton — 1976
• Numerical AnalysisJ. Douglas Faires — 1981
• Handbook of Mathematical FunctionsDonald A. McQuarrie — 1966
• Quantum Theory of MatterJohn C. Slater, Enos E. Witmer — 1952
• Quantum Calculations: Which Are Accumulative in Accuracy, Unrestricted in Expansion Functions, and Economical in ComputationS. F. Boys, P. Rajagopal — 1966

Cited by

• First-Principles Study of the Electronic Structure of NaxHyC60.S. Suzuki, Kenji Nakao, Kenichi Imaeda — 1998
• Energiejustierte ab-initio-Pseudopotentiale für mehrkernige SystemeDirk Andrae — 1994
• Periodic density functional embedding theory for complete active space self-consistent field and configuration interaction calculations: Ground and excited statesThorsten Klüner, Niranjan Govind, Yan Alexander Wang — 2002
• Predictive electronic and vibrational many-body methods for molecules and macromoleculesSo Hirata, Kiyoshi Yagi — 2008
• An all‐electron numerical method for solving the local density functional for polyatomic moleculesB. Delley — 1990
• Density-functional-theory calculations of isotropic hyperfine coupling constants of radicalsNobuhiko Ishii, Tatsuo Shimizu — 1994
• Evaluation of Slater-type geminal integrals using tailored Gaussian quadratureToru Shiozaki — 2009
• Density-functional thermochemistry. I. The effect of the exchange-only gradient correctionAxel D. Becke — 1992
• Fast evaluation of the Coulomb energy for electron densitiesJosé M. Pérez‐Jordá, Weitao Yang — 1997
• SYMMETRICAL NONPRODUCT QUADRATURE RULES FOR A FAST CALCULATION OF MULTICENTER INTEGRALSClaude Daul, S. Daul — 1997
• Automatic numerical integration techniques for polyatomic molecules. Backward trimmingJosé M. Pérez‐Jordá — 1994
• A finite difference Hartree-Fock program for atoms and diatomic moleculesJacek Kobus — 2013
• A density functional study of the electronic spectrum of permanganateRoss M. Dickson, Tom Ziegler — 1996
• A Kohn-Sham method involving the direct determination of the Coulomb potential on a numerical gridVolker Termath, Nicholas C. Handy — 1994
• Molecular electronic structure problem solved by numerical one‐electron Green's functionsFranci Merzel — 2004
• DAMQT 2.0: A new version of the DAMQT package for the analysis of electron density in moleculesR. López, J. Fernández Rico, G. Ramı́rez — 2015
• A New Mixing of Hartree-Fock and Local Density-Functional TheoriesAxel D. Becke — 1993
• Basis‐set‐free local density‐functional calculations of geometries of polyatomic moleculesRoss M. Dickson, Axel D. Becke — 1993
• Computational method for the intrasite matrix elements of the Hamiltonian for tight-binding molecular dynamics calculationsWataru Hayami — 2004
• Density functionals for static, dynamical, and strong correlation.Axel D. Becke — 2013

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