
arXiv: 1504.00500
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
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
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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