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.2015.08.001zbMATH Open1351.81015arXiv1504.00500OpenAlexW1518655280MaRDI QIDQ2374056FDOQ2374056

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

Publication date: 14 December 2016

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

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.

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

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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)

Cites Work

• Solid state physics.
• Title not available (Why is that?)
• Electron Correlation and Ferromagnetism of Transition Metals
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• Toward large-scale hybrid Monte Carlo simulations of the Hubbard model on graphics processing units
• Stochastic Optimization
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• Metal-insulator transitions in generalized Hubbard models
• Electronic Structures of Polyatomic Molecules and Valence VI. On the Method of Molecular Orbitals

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

Uses Software

• qmt

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