Advances in Scalable Computational Chemistry: NWChem

Abstract NWChem is the highly scalable computational chemistry software package developed by the Molecular Sciences Software group for the Environmental Molecular Sciences Laboratory. The software provides a wide range of capabilities for quantum mechanical and classical mechanical modeling and simulation of chemical and biological systems. The software infrastructure has been designed to facilitate the rapid development and integration of new application modules with a convenient mechanism to enable large-scale computations that rely on a combination of methodologies to be used. Built using the partitioned global address space-based Global Arrays programming model, the design of the software separates the architecture-dependent communication layer from the computational chemistry modules. This results in a highly portable code in which only a relatively small part of the code needs to be ported to new computer architectures.

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