https://scholars.lib.ntu.edu.tw/handle/123456789/377246
標題: | Restoration of the Derivative Discontinuity in Kohn-Sham Density Functional Theory: An Efficient Scheme for Energy Gap Correction | 作者: | JENG-DA CHAI Chen, Po-Ta |
公開日期: | 2013 | 卷: | 110 | 期: | 3 | 來源出版物: | Physical Review Letters | 摘要: | From the perspective of perturbation theory, we propose a systematic procedure for the evaluation of the derivative discontinuity (DD) of the exchange-correlation energy functional in Kohn-Sham (KS) density functional theory, wherein the exact DD can in principle be obtained by summing up all the perturbation corrections to infinite order. Truncation of the perturbation series at low order yields an efficient scheme for obtaining the approximate DD. While the zeroth-order theory yields a vanishing DD, the first-order correction to the DD can be expressed as an explicit universal functional of the ground-state density and the KS lowest unoccupied molecular orbital density, allowing the direct evaluation of the DD in the standard KS method without extra computational cost. The fundamental gap can be predicted by adding the estimated DD to the KS gap. This scheme is shown to be accurate in the prediction of the fundamental gaps for a wide variety of atoms and molecules. © 2013 American Physical Society. |
URI: | http://scholars.lib.ntu.edu.tw/handle/123456789/377246 https://www.scopus.com/inward/record.uri?eid=2-s2.0-84872329218&doi=10.1103%2fPhysRevLett.110.033002&partnerID=40&md5=8735a4317dabece25887934e6368f41b |
ISSN: | 00319007 | DOI: | 10.1103/PhysRevLett.110.033002 | SDG/關鍵字: | Computational costs; Derivative discontinuity; Exchange-correlation energy functionals; First-order; Fundamental gaps; Gap correction; Ground-state density; Low order; Lowest unoccupied molecular orbital; Perturbation correction; Perturbation series; Perturbation theory; Atomic physics; Physics; Density functional theory |
顯示於: | 物理學系 |
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