Assessing the performance of recent density functionals for bulk solids
We assess the performance of recent density functionals for the exchange-correlation energy of a nonmolecular solid, by applying accurate calculations with the GAUSSIAN, BAND, and VASP codes to a test set of 24 solid metals and nonmetals. The functionals tested are the modified Perdew-Burke-Ernzerho...
| Main Authors: | , , , , , , , |
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| Format: | Article |
| Language: | en_US |
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American Physical Society
2010
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| Online Access: | http://hdl.handle.net/1721.1/51869 |
| _version_ | 1826192317748346880 |
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| author | Csonka, Gabor I. Perdew, John P. Ruzsinszky, Adrienn Philipsen, Pier H. Lebegue, Sebastien Paier, Joachim Vydrov, Oleg A. Angyan, Janos G. |
| author2 | Massachusetts Institute of Technology. Department of Chemistry |
| author_facet | Massachusetts Institute of Technology. Department of Chemistry Csonka, Gabor I. Perdew, John P. Ruzsinszky, Adrienn Philipsen, Pier H. Lebegue, Sebastien Paier, Joachim Vydrov, Oleg A. Angyan, Janos G. |
| author_sort | Csonka, Gabor I. |
| collection | MIT |
| description | We assess the performance of recent density functionals for the exchange-correlation energy of a nonmolecular solid, by applying accurate calculations with the GAUSSIAN, BAND, and VASP codes to a test set of 24 solid metals and nonmetals. The functionals tested are the modified Perdew-Burke-Ernzerhof generalized gradient approximation (PBEsol GGA), the second-order GGA (SOGGA), and the Armiento-Mattsson 2005 (AM05) GGA. For completeness, we also test more standard functionals: the local density approximation, the original PBE GGA, and the Tao-Perdew-Staroverov-Scuseria meta-GGA. We find that the recent density functionals for solids reach a high accuracy for bulk properties (lattice constant and bulk modulus). For the cohesive energy, PBE is better than PBEsol overall, as expected, but PBEsol is actually better for the alkali metals and alkali halides. For fair comparison of calculated and experimental results, we consider the zero-point phonon and finite-temperature effects ignored by many workers. We show how GAUSSIAN basis sets and inaccurate experimental reference data may affect the rating of the quality of the functionals. The results show that PBEsol and AM05 perform somewhat differently from each other for alkali metal, alkaline-earth metal, and alkali halide crystals (where the maximum value of the reduced density gradient is about 2), but perform very similarly for most of the other solids (where it is often about 1). Our explanation for this is consistent with the importance of exchange-correlation nonlocality in regions of core-valence overlap. |
| first_indexed | 2024-09-23T09:09:39Z |
| format | Article |
| id | mit-1721.1/51869 |
| institution | Massachusetts Institute of Technology |
| language | en_US |
| last_indexed | 2024-09-23T09:09:39Z |
| publishDate | 2010 |
| publisher | American Physical Society |
| record_format | dspace |
| spelling | mit-1721.1/518692022-09-26T10:52:19Z Assessing the performance of recent density functionals for bulk solids Csonka, Gabor I. Perdew, John P. Ruzsinszky, Adrienn Philipsen, Pier H. Lebegue, Sebastien Paier, Joachim Vydrov, Oleg A. Angyan, Janos G. Massachusetts Institute of Technology. Department of Chemistry Vydrov, Oleg A. Vydrov, Oleg A. We assess the performance of recent density functionals for the exchange-correlation energy of a nonmolecular solid, by applying accurate calculations with the GAUSSIAN, BAND, and VASP codes to a test set of 24 solid metals and nonmetals. The functionals tested are the modified Perdew-Burke-Ernzerhof generalized gradient approximation (PBEsol GGA), the second-order GGA (SOGGA), and the Armiento-Mattsson 2005 (AM05) GGA. For completeness, we also test more standard functionals: the local density approximation, the original PBE GGA, and the Tao-Perdew-Staroverov-Scuseria meta-GGA. We find that the recent density functionals for solids reach a high accuracy for bulk properties (lattice constant and bulk modulus). For the cohesive energy, PBE is better than PBEsol overall, as expected, but PBEsol is actually better for the alkali metals and alkali halides. For fair comparison of calculated and experimental results, we consider the zero-point phonon and finite-temperature effects ignored by many workers. We show how GAUSSIAN basis sets and inaccurate experimental reference data may affect the rating of the quality of the functionals. The results show that PBEsol and AM05 perform somewhat differently from each other for alkali metal, alkaline-earth metal, and alkali halide crystals (where the maximum value of the reduced density gradient is about 2), but perform very similarly for most of the other solids (where it is often about 1). Our explanation for this is consistent with the importance of exchange-correlation nonlocality in regions of core-valence overlap. 2010-03-01T20:55:27Z 2010-03-01T20:55:27Z 2009-04 2008-11 Article http://purl.org/eprint/type/JournalArticle 1550-235X 1098-0121 http://hdl.handle.net/1721.1/51869 Csonka, Gábor I. et al. “Assessing the performance of recent density functionals for bulk solids.” Physical Review B 79.15 (2009): 155107. © 2009 The American Physical Society en_US http://dx.doi.org/10.1103/PhysRevB.79.155107 Physical Review B Article is made available in accordance with the publisher's policy and may be subject to US copyright law. Please refer to the publisher's site for terms of use. application/pdf American Physical Society APS |
| spellingShingle | Csonka, Gabor I. Perdew, John P. Ruzsinszky, Adrienn Philipsen, Pier H. Lebegue, Sebastien Paier, Joachim Vydrov, Oleg A. Angyan, Janos G. Assessing the performance of recent density functionals for bulk solids |
| title | Assessing the performance of recent density functionals for bulk solids |
| title_full | Assessing the performance of recent density functionals for bulk solids |
| title_fullStr | Assessing the performance of recent density functionals for bulk solids |
| title_full_unstemmed | Assessing the performance of recent density functionals for bulk solids |
| title_short | Assessing the performance of recent density functionals for bulk solids |
| title_sort | assessing the performance of recent density functionals for bulk solids |
| url | http://hdl.handle.net/1721.1/51869 |
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