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

DOI10.1016/J.CPC.2015.08.001MaRDI QIDQ2374056zbMATH OpenOpenAlexFDO

Authors A. Biborski, Andrzej P. Kądzielawa, J. Spałek

Publication date 14 December 2016

Published in Computer Physics Communications (Search for Journal in Brave)

Full work available at URL https://arxiv.org/abs/1504.00500

zbMATH Keywords

parallelismab initio calculationselectronic correlationsquantum chemistry methods

Mathematics Subject Classification ID

Parallel numerical computation (65Y05) Computational methods for problems pertaining to quantum theory (81-08) Quantum coherence, entanglement, quantum correlations (81P40) Molecular physics (81V55) Quantum dynamics and nonequilibrium statistical mechanics (general) (82C10) Interacting particle systems in time-dependent statistical mechanics (82C22)

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.

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Cited in

(2)

• An OpenMP/MPI approach to the parallelization of iterative four-atom quantum mechanics
• Influence of Finite Size Effects on the Fulde-Ferrell-Larkin-Ovchinnikov State

Describes a project that uses

Uses Software

• qmt

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