Understanding band gaps of solids in generalized Kohn–Sham theory

Volume: 114, Issue: 11, Pages: 2801 - 2806
Published: Mar 6, 2017
Abstract
The fundamental energy gap of a periodic solid distinguishes insulators from metals and characterizes low-energy single-electron excitations. But the gap in the band-structure of the exact multiplicative Kohn-Sham (KS) potential substantially underestimates the fundamental gap, a major limitation of KS density functional theory. Here we give a simple proof of a new theorem: In generalized KS theory (GKS), the band gap of an extended system...
Paper Details
Title
Understanding band gaps of solids in generalized Kohn–Sham theory
Published Date
Mar 6, 2017
Volume
114
Issue
11
Pages
2801 - 2806
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