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 language | English (US) |
---|---|
Pages (from-to) | 2188-2197 |
Number of pages | 10 |
Journal | Physica Status Solidi (B) Basic Research |
Volume | 243 |
Issue number | 9 |
DOIs | |
State | Published - Jul 2006 |