Atom-Centered Potentials to Describe Dispersion Forces in Density Functional Theory
London dispersion forces are of primordial importance in chemical and biological systems. The Kohn–Sham formalism of density functional theory combined with many popular approximated exchange-correlation functionals either provides sporadic results or fails completely to account for these...
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| Format: | Article |
| Language: | deu |
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Swiss Chemical Society
2008-04-01
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| Series: | CHIMIA |
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| Online Access: | https://chimia.ch/chimia/article/view/4468 |
| _version_ | 1797987801909690368 |
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| author | I-Chun Lin Ursula Röthlisberger |
| author_facet | I-Chun Lin Ursula Röthlisberger |
| author_sort | I-Chun Lin |
| collection | DOAJ |
| description |
London dispersion forces are of primordial importance in chemical and biological systems. The Kohn–Sham formalism of density functional theory combined with many popular approximated exchange-correlation functionals either provides sporadic results or fails completely to account
for these forces. Dispersion-corrected atom-centered potentials mimic the effect of these forces via atomic orbital-dependent nonlocal potentials whose parameters are obtained by calibrating against references of chosen accuracy. This scheme has shown encouraging outcomes despite its
empiricism; the aim of this communication is to give a brief review on the development and applications to date of this promising approach.
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| first_indexed | 2024-04-11T07:53:56Z |
| format | Article |
| id | doaj.art-96e320dd6e4545d490cdf2a37539db37 |
| institution | Directory Open Access Journal |
| issn | 0009-4293 2673-2424 |
| language | deu |
| last_indexed | 2024-04-11T07:53:56Z |
| publishDate | 2008-04-01 |
| publisher | Swiss Chemical Society |
| record_format | Article |
| series | CHIMIA |
| spelling | doaj.art-96e320dd6e4545d490cdf2a37539db372022-12-22T04:36:00ZdeuSwiss Chemical SocietyCHIMIA0009-42932673-24242008-04-0162410.2533/chimia.2008.231Atom-Centered Potentials to Describe Dispersion Forces in Density Functional TheoryI-Chun LinUrsula Röthlisberger London dispersion forces are of primordial importance in chemical and biological systems. The Kohn–Sham formalism of density functional theory combined with many popular approximated exchange-correlation functionals either provides sporadic results or fails completely to account for these forces. Dispersion-corrected atom-centered potentials mimic the effect of these forces via atomic orbital-dependent nonlocal potentials whose parameters are obtained by calibrating against references of chosen accuracy. This scheme has shown encouraging outcomes despite its empiricism; the aim of this communication is to give a brief review on the development and applications to date of this promising approach. https://chimia.ch/chimia/article/view/4468Density functional theoryDispersion forcesDispersion-corrected atom-centered potentials |
| spellingShingle | I-Chun Lin Ursula Röthlisberger Atom-Centered Potentials to Describe Dispersion Forces in Density Functional Theory CHIMIA Density functional theory Dispersion forces Dispersion-corrected atom-centered potentials |
| title | Atom-Centered Potentials to Describe Dispersion Forces in Density Functional Theory |
| title_full | Atom-Centered Potentials to Describe Dispersion Forces in Density Functional Theory |
| title_fullStr | Atom-Centered Potentials to Describe Dispersion Forces in Density Functional Theory |
| title_full_unstemmed | Atom-Centered Potentials to Describe Dispersion Forces in Density Functional Theory |
| title_short | Atom-Centered Potentials to Describe Dispersion Forces in Density Functional Theory |
| title_sort | atom centered potentials to describe dispersion forces in density functional theory |
| topic | Density functional theory Dispersion forces Dispersion-corrected atom-centered potentials |
| url | https://chimia.ch/chimia/article/view/4468 |
| work_keys_str_mv | AT ichunlin atomcenteredpotentialstodescribedispersionforcesindensityfunctionaltheory AT ursularothlisberger atomcenteredpotentialstodescribedispersionforcesindensityfunctionaltheory |