Perspective: Kohn-Sham density functional theory descending a staircase

Volume: 145, Issue: 13
Published: Oct 5, 2016
Abstract
This article presents a perspective on Kohn-Sham density functional theory (KS-DFT) for electronic structure calculations in chemical physics. This theory is in widespread use for applications to both molecules and solids. We pay special attention to several aspects where there are both concerns and progress toward solutions. These include: 1. The treatment of open-shell and inherently multiconfigurational systems (the latter are often called...
Paper Details
Title
Perspective: Kohn-Sham density functional theory descending a staircase
Published Date
Oct 5, 2016
Volume
145
Issue
13
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