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, $(H_2{)}_n$ 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.

14 pages, 10 figures, 1 table

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• Discontinuous transition of molecular-hydrogen chain to the quasi-atomic state: Exact diagonalization - ab initio approach
• Pairwise entanglement and the Mott transition for correlated electrons in nanochains
• Towards Complementary Characterization of the Chemical Bond
• Stability of the coexistent superconducting-nematic phase under the presence of intersite interactions
• Metallization of solid molecular hydrogen in two dimensions: Mott-Hubbard-type transition