期刊
PHYSICAL REVIEW LETTERS
卷 105, 期 19, 页码 -出版社
AMER PHYSICAL SOC
DOI: 10.1103/PhysRevLett.105.196403
关键词
-
资金
- Chesonis Family Foundation
- Eni S.p.A. under the Eni-MIT Alliance
An efficient method for the prediction of fundamental band gaps in solids using density functional theory (DFT) is proposed. Generalizing the Delta self-consistent-field (Delta SCF) method to infinite solids, the Delta-sol method is based on total-energy differences and derived from dielectric screening properties of electrons. Using local and semilocal exchange-correlation functionals (local density and generalized gradient approximations), we demonstrate a 70% reduction of mean absolute errors compared to Kohn-Sham gaps on over 100 compounds with experimental gaps of 0.5-4 eV, at computational costs similar to typical DFT calculations.
作者
我是这篇论文的作者
点击您的名字以认领此论文并将其添加到您的个人资料中。
推荐
暂无数据