Nonlocal van der Waals density functional: The simpler the better
We devise a nonlocal correlation energy functional that describes the entire range of dispersion interactions in a seamless fashion using only the electron density as input. The new functional is considerably simpler than its predecessors of a similar type. The functional has a tractable and robust...
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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/1721.1/69650 https://orcid.org/0000-0001-7111-0176 |
| _version_ | 1811079155454836736 |
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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 | We devise a nonlocal correlation energy functional that describes the entire range of dispersion interactions in a seamless fashion using only the electron density as input. The new functional is considerably simpler than its predecessors of a similar type. The functional has a tractable and robust analytic form that lends itself to efficient self-consistent implementation. When paired with an appropriate exchange functional, our nonlocal correlation model yields accurate interaction energies of weakly-bound complexes, not only near the energy minima but also far from equilibrium. Our model exhibits an outstanding precision at predicting equilibrium intermonomer separations in van der Waals complexes. It also gives accurate covalent bond lengths and atomization energies. Hence the functional proposed in this work is a computationally inexpensive electronic structure tool of broad applicability. |
| first_indexed | 2024-09-23T11:10:51Z |
| format | Article |
| id | mit-1721.1/69650 |
| institution | Massachusetts Institute of Technology |
| language | en_US |
| last_indexed | 2024-09-23T11:10:51Z |
| publishDate | 2012 |
| publisher | American Institute of Physics |
| record_format | dspace |
| spelling | mit-1721.1/696502022-09-27T17:39:58Z Nonlocal van der Waals density functional: The simpler the better Vydrov, Oleg A. Van Voorhis, Troy Massachusetts Institute of Technology. Department of Chemistry Van Voorhis, Troy Vydrov, Oleg A. Van Voorhis, Troy We devise a nonlocal correlation energy functional that describes the entire range of dispersion interactions in a seamless fashion using only the electron density as input. The new functional is considerably simpler than its predecessors of a similar type. The functional has a tractable and robust analytic form that lends itself to efficient self-consistent implementation. When paired with an appropriate exchange functional, our nonlocal correlation model yields accurate interaction energies of weakly-bound complexes, not only near the energy minima but also far from equilibrium. Our model exhibits an outstanding precision at predicting equilibrium intermonomer separations in van der Waals complexes. It also gives accurate covalent bond lengths and atomization energies. Hence the functional proposed in this work is a computationally inexpensive electronic structure tool of broad applicability. National Science Foundation (U.S.) (NSF CAREER Grant No. CHE-0547877) David & Lucile Packard Foundation (Fellowship) 2012-03-14T15:11:13Z 2012-03-14T15:11:13Z 2010-12 2010-09 Article http://purl.org/eprint/type/JournalArticle 0021-9606 1089-7690 http://hdl.handle.net/1721.1/69650 Vydrov, Oleg A., and Troy Van Voorhis. “Nonlocal Van Der Waals Density Functional: The Simpler the Better.” The Journal of Chemical Physics 133.24 (2010): 244103. https://orcid.org/0000-0001-7111-0176 en_US http://dx.doi.org/10.1063/1.3521275 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 Nonlocal van der Waals density functional: The simpler the better |
| title | Nonlocal van der Waals density functional: The simpler the better |
| title_full | Nonlocal van der Waals density functional: The simpler the better |
| title_fullStr | Nonlocal van der Waals density functional: The simpler the better |
| title_full_unstemmed | Nonlocal van der Waals density functional: The simpler the better |
| title_short | Nonlocal van der Waals density functional: The simpler the better |
| title_sort | nonlocal van der waals density functional the simpler the better |
| url | http://hdl.handle.net/1721.1/69650 https://orcid.org/0000-0001-7111-0176 |
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