Physics/Materials Science and Engineering, Massachusetts Institute of Technology, Cambridge, Massachusetts 02139, USA.
Phys Rev Lett. 2010 Nov 5;105(19):196403. doi: 10.1103/PhysRevLett.105.196403.
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 (ΔSCF) method to infinite solids, the Δ-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.
提出了一种使用密度泛函理论（DFT）预测固体基本带隙的有效方法。通过将Delta 自洽场（ΔSCF）方法推广到无限固体，Δ-sol 方法基于电子的总能量差和介电屏蔽特性。使用局域和半局域交换相关泛函（局域密度近似和广义梯度近似），我们在计算成本与典型 DFT 计算相似的情况下，在具有 0.5-4 eV 实验带隙的 100 多种化合物上，与 Kohn-Sham 带隙相比，平均绝对误差降低了 70%。
