https://scholars.lib.ntu.edu.tw/handle/123456789/377250
標題: | Assessment of density functional methods with correct asymptotic behavior | 作者: | JENG-DA CHAI | 公開日期: | 2013 | 卷: | 15 | 期: | 21 | 起(迄)頁: | 8352-8361 | 來源出版物: | Physical Chemistry Chemical Physics | 摘要: | Long-range corrected (LC) hybrid functionals and asymptotically corrected (AC) model potentials are two distinct density functional methods with correct asymptotic behavior. They are known to be accurate for properties that are sensitive to the asymptote of the exchange-correlation potential, such as the highest occupied molecular orbital energies and Rydberg excitation energies of molecules. To provide a comprehensive comparison, we investigate the performance of the two schemes and others on a very wide range of applications, including asymptote problems, self-interaction-error problems, energy-gap problems, charge-transfer problems and many others. The LC hybrid scheme is shown to consistently outperform the AC model potential scheme. In addition, to be consistent with the molecules collected in the IP131 database [Y.-S. Lin, C.-W. Tsai, G.-D. Li and J.-D. Chai, J. Chem. Phys., 2012, 136, 154109], we expand the EA115 and FG115 databases to include, respectively, the vertical electron affinities and fundamental gaps of the additional 16 molecules and develop a new database, AE113 (113 atomization energies), consisting of accurate reference values for the atomization energies of the 113 molecules in IP131. These databases will be useful for assessing the accuracy of density functional methods. © 2013 the Owner Societies. |
URI: | http://scholars.lib.ntu.edu.tw/handle/123456789/377250 https://www.scopus.com/inward/record.uri?eid=2-s2.0-84877715265&doi=10.1039%2fc3cp50441g&partnerID=40&md5=18c4960c85df459cff47916128dc32e7 |
ISSN: | 14639076 | DOI: | 10.1039/c3cp50441g |
顯示於: | 物理學系 |
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