MP2 energy and density for large molecular systems with internal error control using the Divide-Expand-Consolidate scheme
about
The Dalton quantum chemistry program systemLinear-scaling implementation of the direct random-phase approximation.Explicitly correlated second-order Møller-Plesset perturbation theory in a Divide-Expand-Consolidate (DEC) context.Optimization of the linear-scaling local natural orbital CCSD(T) method: Redundancy-free triples correction using Laplace transform.The Laplace transformed divide-expand-consolidate resolution of the identity second-order Møller-Plesset perturbation (DEC-LT-RIMP2) theory method.The GPU-enabled divide-expand-consolidate RI-MP2 method (DEC-RI-MP2).Orbital spaces in the divide-expand-consolidate coupled cluster method.Cholesky-decomposed density MP2 with density fitting: accurate MP2 and double-hybrid DFT energies for large systems.Excited states in large molecular systems through polarizable embedding.The divide–expand–consolidate MP2 scheme goes massively parallel
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P2860
MP2 energy and density for large molecular systems with internal error control using the Divide-Expand-Consolidate scheme
description
im Januar 2012 veröffentlichter wissenschaftlicher Artikel
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wetenschappelijk artikel
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наукова стаття, опублікована у 2012
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name
MP2 energy and density for lar ...... vide-Expand-Consolidate scheme
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MP2 energy and density for lar ...... vide-Expand-Consolidate scheme
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type
label
MP2 energy and density for lar ...... vide-Expand-Consolidate scheme
@en
MP2 energy and density for lar ...... vide-Expand-Consolidate scheme
@nl
prefLabel
MP2 energy and density for lar ...... vide-Expand-Consolidate scheme
@en
MP2 energy and density for lar ...... vide-Expand-Consolidate scheme
@nl
P2093
P2860
P356
P1476
MP2 energy and density for lar ...... vide-Expand-Consolidate scheme
@en
P2093
Branislav Jansik
Ida-Marie Høyvik
Kasper Kristensen
Poul Jørgensen
Thomas Kjærgaard
P2860
P356
10.1039/C2CP41958K
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P577
2012-01-01T00:00:00Z