Aufsatz
Solution of the Hartree-Fock equations for atoms and diatomic molecules with the finite element method
Abstract
The finite element method (FEM) is now developed to solve two-dimensional Hartree-Fock (HF) equations for atoms and diatomic molecules. The method and its implementation is described and results are presented for the atoms Be, Ne and Ar as well as the diatomic molecules LiH, BH, N_2 and CO as examples. Total energies and eigenvalues calculated with the FEM on the HF-level are compared with results obtained with the numerical standard methods used for the solution of the one dimensional HF equations for atoms and for diatomic molecules with the traditional LCAO quantum chemical methods and the newly developed finite difference method on the HF-level. In general the accuracy increases from the LCAO - to the finite difference - to the finite element method.
Citation
In: Physica scripta. - Stockholm : Royal Swedish Acad. of Sciences, 42.1990, S. 692-696Citation
@article{urn:nbn:de:hebis:34-2008100124191,
author={Heinemann, Dirk and Rosén, Arne and Fricke, Burkhard},
title={Solution of the Hartree-Fock equations for atoms and diatomic molecules with the finite element method},
year={1990}
}
0500 Oax 0501 Text $btxt$2rdacontent 0502 Computermedien $bc$2rdacarrier 1100 1990$n1990 1500 1/eng 2050 ##0##urn:nbn:de:hebis:34-2008100124191 3000 Heinemann, Dirk 3010 Rosén, Arne 3010 Fricke, Burkhard 4000 Solution of the Hartree-Fock equations for atoms and diatomic molecules with the finite element method / Heinemann, Dirk 4030 4060 Online-Ressource 4085 ##0##=u http://nbn-resolving.de/urn:nbn:de:hebis:34-2008100124191=x R 4204 \$dAufsatz 4170 7136 ##0##urn:nbn:de:hebis:34-2008100124191
2008-10-01T08:48:01Z 2008-10-01T08:48:01Z 1990 0031-8949 urn:nbn:de:hebis:34-2008100124191 http://hdl.handle.net/123456789/2008100124191 443680 bytes application/pdf eng Urheberrechtlich geschützt https://rightsstatements.org/page/InC/1.0/ 530 Solution of the Hartree-Fock equations for atoms and diatomic molecules with the finite element method Aufsatz The finite element method (FEM) is now developed to solve two-dimensional Hartree-Fock (HF) equations for atoms and diatomic molecules. The method and its implementation is described and results are presented for the atoms Be, Ne and Ar as well as the diatomic molecules LiH, BH, N_2 and CO as examples. Total energies and eigenvalues calculated with the FEM on the HF-level are compared with results obtained with the numerical standard methods used for the solution of the one dimensional HF equations for atoms and for diatomic molecules with the traditional LCAO quantum chemical methods and the newly developed finite difference method on the HF-level. In general the accuracy increases from the LCAO - to the finite difference - to the finite element method. open access In: Physica scripta. - Stockholm : Royal Swedish Acad. of Sciences, 42.1990, S. 692-696 Heinemann, Dirk Rosén, Arne Fricke, Burkhard
The following license files are associated with this item:
:Urheberrechtlich geschützt