Cargando…
Recent advances in density functional methods
Of all the different areas in computational chemistry, density functional theory (DFT) enjoys the most rapid development. Even at the level of the local density approximation (LDA), which is computationally less demanding, DFT can usually provide better answers than Hartree-Fock formalism for large...
Autor principal: | |
---|---|
Lenguaje: | eng |
Publicado: |
World Scientific
1995
|
Materias: | |
Acceso en línea: | http://cds.cern.ch/record/424862 |
_version_ | 1780895029864169472 |
---|---|
author | Chong, Delano P |
author_facet | Chong, Delano P |
author_sort | Chong, Delano P |
collection | CERN |
description | Of all the different areas in computational chemistry, density functional theory (DFT) enjoys the most rapid development. Even at the level of the local density approximation (LDA), which is computationally less demanding, DFT can usually provide better answers than Hartree-Fock formalism for large systems such as clusters and solids. For atoms and molecules, the results from DFT often rival those obtained by ab initio quantum chemistry, partly because larger basis sets can be used. Such encouraging results have in turn stimulated workers to further investigate the formal theory as well as the |
id | cern-424862 |
institution | Organización Europea para la Investigación Nuclear |
language | eng |
publishDate | 1995 |
publisher | World Scientific |
record_format | invenio |
spelling | cern-4248622021-04-22T03:12:02Zhttp://cds.cern.ch/record/424862engChong, Delano PRecent advances in density functional methodsChemical Physics and ChemistryOf all the different areas in computational chemistry, density functional theory (DFT) enjoys the most rapid development. Even at the level of the local density approximation (LDA), which is computationally less demanding, DFT can usually provide better answers than Hartree-Fock formalism for large systems such as clusters and solids. For atoms and molecules, the results from DFT often rival those obtained by ab initio quantum chemistry, partly because larger basis sets can be used. Such encouraging results have in turn stimulated workers to further investigate the formal theory as well as theWorld Scientificoai:cds.cern.ch:4248621995 |
spellingShingle | Chemical Physics and Chemistry Chong, Delano P Recent advances in density functional methods |
title | Recent advances in density functional methods |
title_full | Recent advances in density functional methods |
title_fullStr | Recent advances in density functional methods |
title_full_unstemmed | Recent advances in density functional methods |
title_short | Recent advances in density functional methods |
title_sort | recent advances in density functional methods |
topic | Chemical Physics and Chemistry |
url | http://cds.cern.ch/record/424862 |
work_keys_str_mv | AT chongdelanop recentadvancesindensityfunctionalmethods |