Implementation and Assessment of a Simple Nonlocal van der Waals Density Functional
Recently we developed a nonlocal van der Waals density functional (VV09) that has a simple and well-behaved analytic form. In this article, we report a self-consistent implementation of VV09 with an atom-centered basis set. We compute binding energies for a diverse benchmark set and find that VV09 p...
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| Format: | Article |
| Language: | en_US |
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American Institute of Physics
2012
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| Online Access: | http://hdl.handle.net/1721.1/69556 https://orcid.org/0000-0001-7111-0176 |
| _version_ | 1826209582470397952 |
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| author | Vydrov, Oleg A. Van Voorhis, Troy |
| author2 | Massachusetts Institute of Technology. Department of Chemistry |
| author_facet | Massachusetts Institute of Technology. Department of Chemistry Vydrov, Oleg A. Van Voorhis, Troy |
| author_sort | Vydrov, Oleg A. |
| collection | MIT |
| description | Recently we developed a nonlocal van der Waals density functional (VV09) that has a simple and well-behaved analytic form. In this article, we report a self-consistent implementation of VV09 with an atom-centered basis set. We compute binding energies for a diverse benchmark set and find that VV09 performs well in combination with Hartree–Fock exchange. We compare VV09 with its precursor, discuss likely sources of inaccuracies in both models, and identify some aspects of the methodology where further refinements are desirable. |
| first_indexed | 2024-09-23T14:24:45Z |
| format | Article |
| id | mit-1721.1/69556 |
| institution | Massachusetts Institute of Technology |
| language | en_US |
| last_indexed | 2024-09-23T14:24:45Z |
| publishDate | 2012 |
| publisher | American Institute of Physics |
| record_format | dspace |
| spelling | mit-1721.1/695562022-09-29T09:18:14Z Implementation and Assessment of a Simple Nonlocal van der Waals Density Functional Vydrov, Oleg A. Van Voorhis, Troy Massachusetts Institute of Technology. Department of Chemistry Van Voorhis, Troy Van Voorhis, Troy Vydrov, Oleg A. Recently we developed a nonlocal van der Waals density functional (VV09) that has a simple and well-behaved analytic form. In this article, we report a self-consistent implementation of VV09 with an atom-centered basis set. We compute binding energies for a diverse benchmark set and find that VV09 performs well in combination with Hartree–Fock exchange. We compare VV09 with its precursor, discuss likely sources of inaccuracies in both models, and identify some aspects of the methodology where further refinements are desirable. National Science Foundation (U.S.) (NSF CAREER Grant No. CHE-0547877) David & Lucile Packard Foundation (Fellowship) 2012-03-01T21:08:35Z 2012-03-01T21:08:35Z 2010-04 2010-02 Article http://purl.org/eprint/type/JournalArticle 1089-7690 0021-9606 http://hdl.handle.net/1721.1/69556 Vydrov, Oleg A., and Troy Van Voorhis. “Implementation and Assessment of a Simple Nonlocal Van Der Waals Density Functional.” The Journal of Chemical Physics 132.16 (2010): 164113. https://orcid.org/0000-0001-7111-0176 en_US http://dx.doi.org/10.1063/1.3398840 Journal of Chemical Physics Creative Commons Attribution-Noncommercial-Share Alike 3.0 http://creativecommons.org/licenses/by-nc-sa/3.0/ application/pdf American Institute of Physics Prof. Van Voorhis via Erja Kajosalo |
| spellingShingle | Vydrov, Oleg A. Van Voorhis, Troy Implementation and Assessment of a Simple Nonlocal van der Waals Density Functional |
| title | Implementation and Assessment of a Simple Nonlocal van der Waals Density Functional |
| title_full | Implementation and Assessment of a Simple Nonlocal van der Waals Density Functional |
| title_fullStr | Implementation and Assessment of a Simple Nonlocal van der Waals Density Functional |
| title_full_unstemmed | Implementation and Assessment of a Simple Nonlocal van der Waals Density Functional |
| title_short | Implementation and Assessment of a Simple Nonlocal van der Waals Density Functional |
| title_sort | implementation and assessment of a simple nonlocal van der waals density functional |
| url | http://hdl.handle.net/1721.1/69556 https://orcid.org/0000-0001-7111-0176 |
| work_keys_str_mv | AT vydrovolega implementationandassessmentofasimplenonlocalvanderwaalsdensityfunctional AT vanvoorhistroy implementationandassessmentofasimplenonlocalvanderwaalsdensityfunctional |