Valence Density Functionals

Research output: Chapter in Book/Report/Conference proceedingChapter in a book

Abstract

Since the inception of Density Functional Theory (DFT) the remarkable success of the Local Density Approximation (LDA) has been difficult to improve in a systematic way. Originally Hohenberg, Kohn and Sham introduced LDA as the first term in a gradient expansion of the exchange-correlation energy functional[1]. It success in a wide variety of systems, such as atoms molecules and solids[2, 3], was somewhat surprising, since the density gradients are not small. The accuracy of LDA was attributed to the sum rules which it satisfies[4] and to the range of validity of the small gradient approximation being larger than expected[5, 6]. Well defined gradient expansions[7] were carried out, however the most accurate numerical results for real systems require either a semi-empirical approach[8] or a detailed model for the exchange-correlation hole[9]. A large number of exact constraints have also been placed upon the possible functionals which are beginning to lead to more systematic improvements[10].
Translated title of the contributionValence density functionals
Original languageEnglish
Title of host publicationDensity Functional Theory
EditorsEberhard K U Gross, Reiner M Dreizler
PublisherSpringer US
Pages513-523
Number of pages11
ISBN (Electronic)9781475799750
ISBN (Print)9781475799774
DOIs
Publication statusPublished - 1995

Publication series

NameNATO Science Series B: Physics
PublisherSpringer
Volume337
ISSN (Print)0258-1221

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