Parallel implementation of efficient charge-charge interaction evaluation scheme in periodic divide-and-conquer density-functional tight-binding calculations

摘要: A low-computational-cost algorithm and its parallel implementation for periodic divide-and-conquer density-functional tight-binding (DC-DFTB) calculations are presented. The developed enables rapid computation of the interaction between atomic partial charges, which is bottleneck applications to large systems, by means multipole- interpolation-based approaches long- short-range contributions. numerical errors energy forces with respect conventional Ewald-based technique can be under control multipole expansion order, level unit cell replication, interpolation grid size. performance four different evaluation schemes combining previous proposed one assessed using test a cubic water box on K computer. largest benchmark system consisted 3,295,500 atoms. DC-DFTB this were obtained in only few minutes when was activated parallelized over 16,000 nodes high single node workstation also confirmed. In addition liquid feasibility present method examined testing solid systems such as diamond form carbon, face-centered copper, rock salt sodium chloride. © 2017 Wiley Periodicals, Inc.