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Title: Transitioning NWChem to the Next Generation of Manycore Machines

Abstract

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 eld (SCF), second order Møller-Plesset perturbation theory (MP2), coupled cluster (CC), multiconguration self-consistent eld (MCSCF), selected conguration 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 (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.

Authors:
 [1];  [1];  [1];  [2];  [2];  [3];  [2];  [2]; ORCiD logo [3];  [3];  [4]
  1. Pacific Northwest National Laboratory (PNNL)
  2. Lawrence Berkeley National Laboratory (LBNL)
  3. ORNL
  4. Intel Corporation
Publication Date:
Research Org.:
Oak Ridge National Lab. (ORNL), Oak Ridge, TN (United States)
Sponsoring Org.:
USDOE
OSTI Identifier:
1426591
DOE Contract Number:
AC05-00OR22725
Resource Type:
Book
Country of Publication:
United States
Language:
English

Citation Formats

Bylaska, Eric J., Apra, E, Kowalski, Karol, Jacquelin, Mathias, De Jong, Bert, Vishnu, Abhinav, Palmer, Bruce, Daily, Jeff, Straatsma, T.P., Hammond, Jeffrey R., and Klemm, Michael. Transitioning NWChem to the Next Generation of Manycore Machines. United States: N. p., 2017. Web.
Bylaska, Eric J., Apra, E, Kowalski, Karol, Jacquelin, Mathias, De Jong, Bert, Vishnu, Abhinav, Palmer, Bruce, Daily, Jeff, Straatsma, T.P., Hammond, Jeffrey R., & Klemm, Michael. Transitioning NWChem to the Next Generation of Manycore Machines. United States.
Bylaska, Eric J., Apra, E, Kowalski, Karol, Jacquelin, Mathias, De Jong, Bert, Vishnu, Abhinav, Palmer, Bruce, Daily, Jeff, Straatsma, T.P., Hammond, Jeffrey R., and Klemm, Michael. Wed . "Transitioning NWChem to the Next Generation of Manycore Machines". United States. doi:.
@article{osti_1426591,
title = {Transitioning NWChem to the Next Generation of Manycore Machines},
author = {Bylaska, Eric J. and Apra, E and Kowalski, Karol and Jacquelin, Mathias and De Jong, Bert and Vishnu, Abhinav and Palmer, Bruce and Daily, Jeff and Straatsma, T.P. and Hammond, Jeffrey R. and Klemm, Michael},
abstractNote = {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 eld (SCF), second order Møller-Plesset perturbation theory (MP2), coupled cluster (CC), multiconguration self-consistent eld (MCSCF), selected conguration 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 (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.},
doi = {},
journal = {},
number = ,
volume = ,
place = {United States},
year = {Wed Nov 01 00:00:00 EDT 2017},
month = {Wed Nov 01 00:00:00 EDT 2017}
}

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