Premium
Diagonalization methods in PARSEC
Author(s) -
Saad Yousef,
Zhou Yunkai,
Bekas Constantine,
Tiago Murilo L.,
Chelikowsky Jim
Publication year - 2006
Publication title -
physica status solidi (b)
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 0.51
H-Index - 109
eISSN - 1521-3951
pISSN - 0370-1972
DOI - 10.1002/pssb.200666816
Subject(s) - parsec , pseudopotential , eigenvalues and eigenvectors , series (stratigraphy) , computer science , physics , mathematics , space (punctuation) , statistical physics , algorithm , theoretical physics , astrophysics , quantum mechanics , galaxy , geology , operating system , paleontology
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. (© 2006 WILEY‐VCH Verlag GmbH & Co. KGaA, Weinheim)