Parallelization of the integral equation formulation of the polarizable continuum model for higher-order response functions.
We present a parallel implementation of the integral equation formalism of the polarizable continuum model for Hartree-Fock and density functional theory calculations of energies and linear, quadratic, and cubic response functions. The contributions to the free energy of the solute due to the polarizable continuum have been implemented using a master-slave approach with load balancing to ensure good scalability also on parallel machines with a slow interconnect. We demonstrate the good scaling behavior of the code through calculations of Hartree-Fock energies and linear, quadratic, and cubic response function for a modest-sized sample molecule. We also explore the behavior of the parallelization of the integral equation formulation of the polarizable continuum model code when used in conjunction with a recent scheme for the storage of two-electron integrals in the memory of the different slaves in order to achieve superlinear scaling in the parallel calculations.
Ferrighi
Lara
L
Department of Chemistry, University of Tromsø, N-9037 Tromsø, Norway.
Frediani
Luca
L
Fossgaard
Eirik
E
Ruud
Kenneth
K