Publication
Institute for the Theory of Advanced Materials in Information Technology Workshop on Computational Materials 2005
Conference paper
Diagonalization methods in PARSEC
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. © 2006 WILEY-VCH Verlag GmbH & Co. KGaA,.