Article
Constrained density functional theory.
Chemical Reviews
(2012)
Abstract
Among the diverse and ever-expanding array of approaches to the electronic structure problem, the rise of approximate density functional theory (DFT) as the method of choice for practical calculations has been nothing short of meteoric.(1, 2) The stage for this explosion of interest was set by three pivotal developments: the establishment of the ground-state energy as a functional of the density by the Hohenberg–Kohn theorems,(3) the Kohn–Sham reformulation of the problem in terms of self-consistent field (SCF) equations with an approximate exchange-correlation (XC) functional,(4) and the invention of accurate approximations to the XC functional itself.(5-7)
Disciplines
Publication Date
January 11, 2012
DOI
10.1021/cr200148b
Publisher Statement
Copyright © 2011 American Chemical Society
Citation Information
Ben Kaduk, Tim Kowalczyk, Troy Van Voorhis (2012) Constrained density functional theory.
Chem. Rev. 112 (1), 321-370.