Aufsatz
Accurate Hartree-Fock-Slater calculations on small diatomic molecules with the finite-element method
Abstract
We report on the self-consistent field solution of the Hartree-Fock-Slater equations using the finite-element method for the three small diatomic molecules N_2, BH and CO as examples. The quality of the results is not only better by two orders of magnitude than the fully numerical finite difference method of Laaksonen et al. but the method also requires a smaller number of grid points.
Citation
@article{urn:nbn:de:hebis:34-2008100824391,
author={Heinemann, Dirk and Fricke, Burkhard and Kolb, Dietmar},
title={Accurate Hartree-Fock-Slater calculations on small diatomic molecules with the finite-element method},
year={1988}
}
0500 Oax 0501 Text $btxt$2rdacontent 0502 Computermedien $bc$2rdacarrier 1100 1988$n1988 1500 1/eng 2050 ##0##urn:nbn:de:hebis:34-2008100824391 3000 Heinemann, Dirk 3010 Fricke, Burkhard 3010 Kolb, Dietmar 4000 Accurate Hartree-Fock-Slater calculations on small diatomic molecules with the finite-element method / Heinemann, Dirk 4030 4060 Online-Ressource 4085 ##0##=u http://nbn-resolving.de/urn:nbn:de:hebis:34-2008100824391=x R 4204 \$dAufsatz 4170 7136 ##0##urn:nbn:de:hebis:34-2008100824391
<resource xsi:schemaLocation="http://datacite.org/schema/kernel-2.2 http://schema.datacite.org/meta/kernel-2.2/metadata.xsd"> 2008-10-08T10:36:15Z 2008-10-08T10:36:15Z 1988 0009-2614 urn:nbn:de:hebis:34-2008100824391 http://hdl.handle.net/123456789/2008100824391 176032 bytes application/pdf eng Urheberrechtlich geschützt https://rightsstatements.org/page/InC/1.0/ 530 Accurate Hartree-Fock-Slater calculations on small diatomic molecules with the finite-element method Aufsatz We report on the self-consistent field solution of the Hartree-Fock-Slater equations using the finite-element method for the three small diatomic molecules N_2, BH and CO as examples. The quality of the results is not only better by two orders of magnitude than the fully numerical finite difference method of Laaksonen et al. but the method also requires a smaller number of grid points. open access In: Chemical physics letters. - Amsterdam : North-Holland Publ. Co., 145.1988, S. 125-127 Heinemann, Dirk Fricke, Burkhard Kolb, Dietmar </resource>
The following license files are associated with this item:
:Urheberrechtlich geschützt