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Perturbative total energy evaluation in self-consistent field Iterations: Tests on molecular systems

TitlePerturbative total energy evaluation in self-consistent field Iterations: Tests on molecular systems
Publication TypeJournal Article
Year of Publication2009
AuthorsZhang, YA, Wang*, YA
JournalJ. Chem. Phys.
Volume130
Pagination144116
Date PublishedApr
Type of ArticleArticle
ISBN Number0021-9606
KeywordsAB-INITIO, CRC, density, density functional theory, ELECTRON-GAS, EXTREMAL PROPERTIES, HF calculations, iterative methods, PERTURBATION THEORY, SCF calculations, SOLIDS, total energy
Abstract

The corrected Hohenberg-Kohn-Sham and corrected Harris total energy functionals recently proposed [B. Zhou and Y. A. Wang, J. Chem. Phys. 128, 084101 (2008)] have been generalized to the Hartree-Fock method. We have tested the functionals on a few molecular systems and found them to be very useful in accelerating the convergence of the total energy during a self-consistent field process.

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