SIESTA‐SIPs: Massively parallel spectrum‐slicing eigensolver for an ab initio molecular dynamics package
Sign Up to like & getrecommendations! Published in 2018 at "Journal of Computational Chemistry"
DOI: 10.1002/jcc.25350
Abstract: Integration of Shift‐and‐Invert Parallel Spectral Transformation (SIPs) eigensolver (as implemented in the SLEPc library) into an ab initio molecular dynamics package, SIESTA, is described. The effectiveness of the code is demonstrated on applications to polyethylene… read more here.
Keywords: dynamics package; siesta sips; initio molecular; molecular dynamics ... See more keywords
Tinker-HP: a massively parallel molecular dynamics package for multiscale simulations of large complex systems with advanced point dipole polarizable force fields† †Electronic supplementary information (ESI) available. See DOI: 10.1039/c7sc04531j
Sign Up to like & getrecommendations! Published in 2018 at "Chemical Science"
DOI: 10.1039/c7sc04531j
Abstract: Tinker-HP is massively parallel software dedicated to polarizable molecular dynamics. read more here.
Keywords: molecular dynamics; massively parallel; tinker massively; parallel molecular ... See more keywords