chapter  8
Transitioning NWChem to the Next Generation of Manycore Machines
ByEric J. Bylaska, Edoardo Aprà, Karol Kowalski, Mathias Jacquelin, Wibe A. de Jong, Abhinav Vishnu, Bruce Palmer, Jeff Daily, Tjerk P. Straatsma, Jeff R. Hammond, Michael Klemm
Pages 22

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 Møller–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.