New scaling relations to compute atom-in-material polarizabilities and dispersion coefficients: part 2. Linear-scaling computational algorithms and parallelization.

ABSTRACT: We present two algorithms to compute system-specific polarizabilities and dispersion coefficients such that required memory and computational time scale linearly with increasing number of atoms in the unit cell for large systems. The first algorithm computes the atom-in-material (AIM) static polarizability tensors, force-field polarizabilities, and C ₆, C ₈, C ₉, C ₁₀ dispersion coefficients using the MCLF method. The second algorithm computes the AIM polarizability tensors and C ₆ coefficients using the TS-SCS method. Linear-scaling computational cost is achieved using a dipole interaction cutoff length function combined with iterative methods that avoid large dense matrix multiplies and large matrix

SUBMITTER: Manz TA 

PROVIDER: S-EPMC9073276 | biostudies-literature | 2019 Oct

REPOSITORIES: biostudies-literature