TeraChem: Accelerating electronic structure and ab initio molecular dynamics with graphical processing units.

作者: Stefan Seritan , Christoph Bannwarth , B. Scott Fales , Edward G. Hohenstein , Sara I. L. Kokkila-Schumacher

DOI: 10.1063/5.0007615

关键词:

摘要: … electrostatics and density-dependent dispersion contributions,” J. Chem. Theory Comput. … If sparsity is enabled, then the X tensor will be stored as a sparse matrix, where we keep track …

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