TY - CHAP
T1 - Transitioning NWChem to the next generation of manycore machines
AU - Bylaska, Eric J.
AU - Aprà, Edoardo
AU - Kowalski, Karol
AU - Jacquelin, Mathias
AU - De Jong, Wibe A.
AU - Vishnu, Abhinav
AU - Palmer, Bruce
AU - Daily, Jeff
AU - Straatsma, Tjerk P.
AU - Hammond, Jeff R.
AU - Klemm, Michael
N1 - Publisher Copyright:
© 2018 by Taylor and Francis Group, LLC.
PY - 2017/1/1
Y1 - 2017/1/1
N2 - The NorthWest chemistry (NWChem) modeling software is a popular molecular chemistry simulation software that was designed from the start to work on massively parallel processing supercomputers [1-3]. It contains an umbrella of modules that today includes self-consistent field (SCF), second order M÷ller-Plesset perturbation theory (MP2), coupled cluster (CC), multiconfiguration self-consistent field (MCSCF), selected configuration interaction (CI), tensor contraction engine (TCE) many body methods, density functional theory (DFT), time-dependent density functional theory (TDDFT), real-time time-dependent density functional theory, pseudopotential plane-wave density functional theory (PSPW), band structure (BAND), ab initio molecular dynamics (AIMD), Car-Parrinello molecular dynamics (MD), classical MD, hybrid quantum mechanics molecular mechanics (QM/MM), hybrid ab initio molecular dynamics molecular mechanics (AIMD/MM), gauge independent atomic orbital nuclear magnetic resonance (GIAO NMR), conductor like screening solvation model (COSMO), conductor-like screening solvation model based on density 166(COSMO-SMD), and reference interaction site model (RISM) solvation models, free energy simulations, reaction path optimization, parallel in time, among other capabilities [4]. Moreover, new capabilities continue to be added with each new release.
AB - The NorthWest chemistry (NWChem) modeling software is a popular molecular chemistry simulation software that was designed from the start to work on massively parallel processing supercomputers [1-3]. It contains an umbrella of modules that today includes self-consistent field (SCF), second order M÷ller-Plesset perturbation theory (MP2), coupled cluster (CC), multiconfiguration self-consistent field (MCSCF), selected configuration interaction (CI), tensor contraction engine (TCE) many body methods, density functional theory (DFT), time-dependent density functional theory (TDDFT), real-time time-dependent density functional theory, pseudopotential plane-wave density functional theory (PSPW), band structure (BAND), ab initio molecular dynamics (AIMD), Car-Parrinello molecular dynamics (MD), classical MD, hybrid quantum mechanics molecular mechanics (QM/MM), hybrid ab initio molecular dynamics molecular mechanics (AIMD/MM), gauge independent atomic orbital nuclear magnetic resonance (GIAO NMR), conductor like screening solvation model (COSMO), conductor-like screening solvation model based on density 166(COSMO-SMD), and reference interaction site model (RISM) solvation models, free energy simulations, reaction path optimization, parallel in time, among other capabilities [4]. Moreover, new capabilities continue to be added with each new release.
UR - http://www.scopus.com/inward/record.url?scp=85052454720&partnerID=8YFLogxK
U2 - 10.1201/b21930
DO - 10.1201/b21930
M3 - Chapter
AN - SCOPUS:85052454720
SN - 9781138197541
SP - 165
EP - 186
BT - Exascale Scientific Applications
PB - CRC Press
ER -