MPI/OpenMP Hybrid Parallel Algorithm of Resolution of Identity Second-Order Møller–Plesset Perturbation Calculation for Massively Parallel Multicore Supercomputers

Michio Katouda; Takahito Nakajima

doi:10.1021/ct400795v

MPI/OpenMP Hybrid Parallel Algorithm of Resolution of Identity Second-Order Møller–Plesset Perturbation Calculation for Massively Parallel Multicore Supercomputers

Journal of Chemical Theory and Computation ◽

10.1021/ct400795v ◽

2013 ◽

Vol 9 (12) ◽

pp. 5373-5380 ◽

Cited By ~ 31

Author(s):

Michio Katouda ◽

Takahito Nakajima

Keyword(s):

Parallel Algorithm ◽

Second Order ◽

Massively Parallel ◽

Perturbation Calculation ◽

Moller Plesset

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MPI/OpenMP hybrid parallel algorithm for resolution of identity second-order Møller-Plesset perturbation calculation of analytical energy gradient for massively parallel multicore supercomputers

Journal of Computational Chemistry ◽

10.1002/jcc.24701 ◽

2017 ◽

Vol 38 (8) ◽

pp. 489-507

Author(s):

Michio Katouda ◽

Takahito Nakajima

Keyword(s):

Parallel Algorithm ◽

Second Order ◽

Massively Parallel ◽

Perturbation Calculation ◽

Energy Gradient ◽

Moller Plesset

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Efficient parallel algorithm of second-order Møller-Plesset perturbation theory with resolution-of-identity approximation (RI-MP2)

International Journal of Quantum Chemistry ◽

10.1002/qua.22068 ◽

2009 ◽

Vol 109 (10) ◽

pp. 2121-2130 ◽

Cited By ~ 52

Author(s):

Michio Katouda ◽

Shigeru Nagase

Keyword(s):

Perturbation Theory ◽

Parallel Algorithm ◽

Second Order ◽

Moller Plesset ◽

Plesset Perturbation Theory

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Linear-scaling divide-and-conquer second-order Møller–Plesset perturbation calculation for open-shell systems: implementation and application

Theoretical Chemistry Accounts ◽

10.1007/s00214-011-1008-7 ◽

2011 ◽

Vol 130 (2-3) ◽

pp. 411-417 ◽

Cited By ~ 22

Author(s):

Takeshi Yoshikawa ◽

Masato Kobayashi ◽

Hiromi Nakai

Keyword(s):

Open Shell ◽

Second Order ◽

Divide And Conquer ◽

Linear Scaling ◽

Perturbation Calculation ◽

Systems Implementation ◽

Moller Plesset

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Massively parallel and linear-scaling algorithm for second-order Møller–Plesset perturbation theory applied to the study of supramolecular wires

Computer Physics Communications ◽

10.1016/j.cpc.2016.11.002 ◽

2017 ◽

Vol 212 ◽

pp. 152-160 ◽

Cited By ~ 7

Author(s):

Thomas Kjærgaard ◽

Pablo Baudin ◽

Dmytro Bykov ◽

Janus Juul Eriksen ◽

Patrick Ettenhuber ◽

...

Keyword(s):

Perturbation Theory ◽

Second Order ◽

Massively Parallel ◽

Linear Scaling ◽

Moller Plesset ◽

Plesset Perturbation Theory

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Alternative linear-scaling methodology for the second-order Møller-Plesset perturbation calculation based on the divide-and-conquer method

The Journal of Chemical Physics ◽

10.1063/1.2761878 ◽

2007 ◽

Vol 127 (7) ◽

pp. 074103 ◽

Cited By ~ 119

Author(s):

Masato Kobayashi ◽

Yutaka Imamura ◽

Hiromi Nakai

Keyword(s):

Second Order ◽

Divide And Conquer ◽

Linear Scaling ◽

Perturbation Calculation ◽

Moller Plesset

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Local Møller−Plesset Perturbation Theory: A Massively Parallel Algorithm

Journal of Chemical Theory and Computation ◽

10.1021/ct600188k ◽

2006 ◽

Vol 3 (1) ◽

pp. 71-79 ◽

Cited By ~ 18

Author(s):

Ida M. B. Nielsen ◽

Curtis L. Janssen

Keyword(s):

Perturbation Theory ◽

Parallel Algorithm ◽

Massively Parallel ◽

Moller Plesset ◽

Plesset Perturbation Theory

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Second-order Møller–Plesset theory with linear R12 terms (MP2-R12) revisited: Auxiliary basis set method and massively parallel implementation

The Journal of Chemical Physics ◽

10.1063/1.1759319 ◽

2004 ◽

Vol 121 (3) ◽

pp. 1214-1227 ◽

Cited By ~ 63

Author(s):

Edward F. Valeev ◽

Curtis L. Janssen

Keyword(s):

Parallel Implementation ◽

Second Order ◽

Basis Set ◽

Massively Parallel ◽

Moller Plesset

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Second-Order Møller–Plesset Perturbation Theory in the Condensed Phase: An Efficient and Massively Parallel Gaussian and Plane Waves Approach

Journal of Chemical Theory and Computation ◽

10.1021/ct300531w ◽

2012 ◽

Vol 8 (11) ◽

pp. 4177-4188 ◽

Cited By ~ 91

Author(s):

Mauro Del Ben ◽

Jürg Hutter ◽

Joost VandeVondele

Keyword(s):

Perturbation Theory ◽

Condensed Phase ◽

Plane Waves ◽

Second Order ◽

Massively Parallel ◽

Moller Plesset ◽

Plesset Perturbation Theory

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A scaled explicitly correlated F12 correction to second-order Møller–Plesset perturbation theory

The Journal of Chemical Physics ◽

10.1063/5.0033411 ◽

2021 ◽

Vol 154 (4) ◽

pp. 044101

Author(s):

L. Urban ◽

T. H. Thompson ◽

C. Ochsenfeld

Keyword(s):

Perturbation Theory ◽

Second Order ◽

Explicitly Correlated ◽

Moller Plesset ◽

Plesset Perturbation Theory

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A comparison of linear and nonlinear correlation factors for basis set limit Møller-Plesset second order binding energies and structures of He2, Be2, and Ne2

The Journal of Chemical Physics ◽

10.1063/1.2338037 ◽

2006 ◽

Vol 125 (9) ◽

pp. 094302 ◽

Cited By ~ 65

Author(s):

David P. Tew ◽

Wim Klopper

Keyword(s):

Second Order ◽

Binding Energies ◽

Basis Set ◽

Nonlinear Correlation ◽

Linear And Nonlinear ◽

Moller Plesset ◽

Correlation Factors

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