Q-Next: A Fast, Parallel, and Diagonalization-Free Alternative to Direct Inversion of the Iterative Subspace.
Sign Up to like & getrecommendations! Published in 2022 at "Journal of chemical theory and computation"
DOI: 10.1021/acs.jctc.2c00073
Abstract: As computer systems dedicated to scientific calculations become massively parallel, the poor parallel performance of the Fock matrix diagonalization becomes a major impediment to achieving larger molecular sizes in self-consistent field (SCF) calculations. In this… read more here.
Keywords: inversion iterative; diagonalization free; iterative subspace; direct inversion ... See more keywords