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Computer Physics Communications
Article . 2015 . Peer-reviewed
License: Elsevier TDM
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https://dx.doi.org/10.48550/ar...
Article . 2015
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Combined shared and distributed memory ab-initio computations of molecular-hydrogen systems in the correlated state: Process pool solution and two-level parallelism

Combined shared and distributed memory \textit{ab-initio} computations of molecular-hydrogen systems in the correlated state: Process pool solution and two-level parallelism
Authors: Andrzej Biborski; Andrzej Piotr Kadzielawa; Józef Spalek;

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

Country
Poland
Keywords

parallelism, Strongly Correlated Electrons (cond-mat.str-el), ab initio calculations, FOS: Physical sciences, Parallel numerical computation, Computational methods for problems pertaining to quantum theory, Computational methods (statistical mechanics), Condensed Matter - Strongly Correlated Electrons, Quantum dynamics and nonequilibrium statistical mechanics (general), Quantum coherence, entanglement, quantum correlations, quantum chemistry methods, Interacting particle systems in time-dependent statistical mechanics, Molecular physics, electronic correlations

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selected citations
These citations are derived from selected sources.
This is an alternative to the "Influence" indicator, which also reflects the overall/total impact of an article in the research community at large, based on the underlying citation network (diachronically).
BIP!Citations provided by BIP!
popularity
This indicator reflects the "current" impact/attention (the "hype") of an article in the research community at large, based on the underlying citation network.
BIP!Popularity provided by BIP!
influence
This indicator reflects the overall/total impact of an article in the research community at large, based on the underlying citation network (diachronically).
BIP!Influence provided by BIP!
impulse
This indicator reflects the initial momentum of an article directly after its publication, based on the underlying citation network.
BIP!Impulse provided by BIP!
10
Average
Average
Top 10%
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