Introducing DDEC6 atomic population analysis: part 4. Efficient parallel computation of net atomic charges, atomic spin moments, bond orders, and more.

ABSTRACT: The DDEC6 method is one of the most accurate and broadly applicable atomic population analysis methods. It works for a broad range of periodic and non-periodic materials with no magnetism, collinear magnetism, and non-collinear magnetism irrespective of the basis set type. First, we show DDEC6 charge partitioning to assign net atomic charges corresponds to solving a series of 14 Lagrangians in order. Then, we provide flow diagrams for overall DDEC6 analysis, spin partitioning, and bond order calculations. We wrote an OpenMP parallelized Fortran code to provide efficient computations. We show that by storing large arrays as shared variables in cache line friendly order, memory requirements are independent of the number of parallel computing cores and false sharing is minimized. We show that

SUBMITTER: Limas NG 

PROVIDER: S-EPMC9077577 | biostudies-literature | 2018 Jan

REPOSITORIES: biostudies-literature