Diagonalization methods in PARSEC

Yousef Saad, Yunkai Zhou, Constantine Bekas, Murilo L. Tiago, Jim Chelikowsky

Research output: Contribution to journalArticle

9 Scopus citations

Abstract

The Pseudopotential Algorithm for Real-Space Electronic Calculations (PARSEC) is a software package written by a team consisting of materials physicists and computer scientists over approximately one decade. During this period, the algorithms used in PARSEC have undergone a series of improvements. This paper reviews the nature of the eigenvalue problems encountered in solving the Kohn-Sham equations and discusses the evolution of the diagonalization methods used in PARSEC.

Original languageEnglish (US)
Pages (from-to)2188-2197
Number of pages10
JournalPhysica Status Solidi (B) Basic Research
Volume243
Issue number9
DOIs
StatePublished - Jul 1 2006

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    Saad, Y., Zhou, Y., Bekas, C., Tiago, M. L., & Chelikowsky, J. (2006). Diagonalization methods in PARSEC. Physica Status Solidi (B) Basic Research, 243(9), 2188-2197. https://doi.org/10.1002/pssb.200666816