Combined shared and distributed memory ab-initio computations of molecular-hydrogen systems in the correlated state: Process pool solution and two-level parallelism

Abstract

An efficient computational scheme devised for investigations of ground state properties of the electronically correlated systems is presented. As an example, (H2)n chain is considered with the long-range electron–electron interactions taken into account. The implemented procedure covers: (i) single-particle Wannier wave-function basis construction in the correlated state, (ii) microscopic parameters calculation, and (iii) ground state energy optimization. The optimization loop is based on highly effective process-pool solution — specific root-workers approach. The hierarchical, two-level parallelism was applied: both shared (by use of Open Multi-Processing) and distributed (by use of Message Passing Interface) memory models were utilized. We discuss in detail the feature that such approach results in a substantial increase of the calculation speed reaching factor of 300 for the fully parallelized solution. The scheme elaborated in detail reflects the situation in which the most demanding task is the single-particle basis optimization.