A finite difference Hartree-Fock program for atoms and diatomic molecules
DOI10.1016/J.CPC.2012.09.033zbMATH Open1302.81006OpenAlexW1976584589WikidataQ115482734 ScholiaQ115482734MaRDI QIDQ483867FDOQ483867
Authors: 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
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atomsdiatomic moleculesfinite field method(multicolour) successive overrelaxationdensity functional theory potentialseighth-order discretizationrestricted open-shell Hartree-Fock method[https://portal.mardi4nfdi.de/w/index.php?title=+Special%3ASearch&search=Schr%EF%BF%BD%EF%BF%BDdinger+equation+of+one-electron+atomic+and+diatomic+systems&go=Go Schr��dinger equation of one-electron atomic and diatomic systems]
Finite difference methods for initial value and initial-boundary value problems involving PDEs (65M06) Closed and approximate solutions to the Schrödinger, Dirac, Klein-Gordon and other equations of quantum mechanics (81Q05) Software, source code, etc. for problems pertaining to quantum theory (81-04)
Cites Work
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- Formulae for Numerical Differentiation
- 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
- Numerical methods for solving the Hartree-Fock equations of diatomic molecules I
Cited In (15)
- Finite element Hartree-Fock calculations in three dimensions for atoms and small molecules
- First-order semidefinite programming for the two-electron treatment of many-electron atoms and molecules
- A routine to compute the energy and wave function for one-electron two-nuclei molecular systems
- An accurate Fortran code for computing hydrogenic continuum wave functions at a wide range of parameters
- A general purpose \texttt{Fortran 90} electronic structure program for conjugated systems using Pariser-Parr-Pople model
- DMTDHF: a full dimensional time-dependent Hartree-Fock program for diatomic molecules in strong laser fields
- Two-program package to calculate the ground and excited state wave functions in the Hartree-Fock-Dirac approximation
- 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
- Fortran 90 implementation of the Hartree-Fock approach within the CNDO/2 and INDO models
- DIFFREALWAVE: A parallel real wavepacket code for the quantum mechanical calculation of reactive state-to-state differential cross sections in atom plus diatom collisions
- A program for accurate solutions of two-electron atoms
- ABCRATE: A program for the calculation of atom-diatom reaction rates
- A multigrid conjugate residual method for the numerical solution of the Hartree-Fock equation for diatomic molecules
- H2SOLV: Fortran solver for diatomic molecules in explicitly correlated exponential basis
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