A finite difference Hartree-Fock program for atoms and diatomic molecules

DOI10.1016/j.cpc.2012.09.033zbMath1302.81006OpenAlexW1976584589WikidataQ115482734 ScholiaQ115482734MaRDI QIDQ483867

Jacek Kobus

Publication date: 17 December 2014

Published in: Computer Physics Communications (Search for Journal in Brave)

Full work available at URL: https://doi.org/10.1016/j.cpc.2012.09.033

zbMATH Keywords

diatomic moleculesatomsfinite field method(multicolour) successive overrelaxationdensity functional theory potentialseighth-order discretizationrestricted open-shell Hartree-Fock methodSchrödinger equation of one-electron atomic and diatomic systems

Mathematics Subject Classification ID

Closed and approximate solutions to the Schrödinger, Dirac, Klein-Gordon and other equations of quantum mechanics (81Q05) Finite difference methods for initial value and initial-boundary value problems involving PDEs (65M06) Software, source code, etc. for problems pertaining to quantum theory (81-04)

Related Items (2)

A GPGPU based program to solve the TDSE in intense laser fields through the finite difference approach ⋮ Accurate computation of screened Coulomb potential integrals in numerical Hartree-Fock programs

Uses Software

• 2dhf
• SRIM

Cites Work

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• A multigrid conjugate residual method for the numerical solution of the Hartree-Fock equation for diatomic molecules
• A block preconditioned conjugate gradient method for solving high-order finite element matrix equations
• Vectorizable algorithm for the (multicolour) successive overrelaxation method
• Attribute decomposition of multidimensional inequality indices
• Formulae for Numerical Differentiation

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