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

Michio Katouda; Takahito Nakajima

doi:10.1002/jcc.24701

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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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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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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Analytic energy gradient for second-order Møller-Plesset perturbation theory based on the fragment molecular orbital method

The Journal of Chemical Physics ◽

10.1063/1.3611020 ◽

2011 ◽

Vol 135 (4) ◽

pp. 044110 ◽

Cited By ~ 37

Author(s):

Takeshi Nagata ◽

Dmitri G. Fedorov ◽

Kazuya Ishimura ◽

Kazuo Kitaura

Keyword(s):

Perturbation Theory ◽

Molecular Orbital ◽

Second Order ◽

Orbital Method ◽

Molecular Orbital Method ◽

Fragment Molecular Orbital ◽

Energy Gradient ◽

Moller Plesset ◽

Plesset Perturbation Theory

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An effective energy gradient expression for divide-and-conquer second-order Møller–Plesset perturbation theory

The Journal of Chemical Physics ◽

10.1063/1.4776228 ◽

2013 ◽

Vol 138 (4) ◽

pp. 044102 ◽

Cited By ~ 17

Author(s):

Masato Kobayashi ◽

Hiromi Nakai

Keyword(s):

Perturbation Theory ◽

Second Order ◽

Divide And Conquer ◽

Effective Energy ◽

Energy Gradient ◽

Moller Plesset ◽

Plesset Perturbation Theory ◽

Gradient Expression

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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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Quartic-Scaling Analytical Energy Gradient of Scaled Opposite-Spin Second-Order Møller−Plesset Perturbation Theory

Journal of Chemical Theory and Computation ◽

10.1021/ct600292h ◽

2007 ◽

Vol 3 (3) ◽

pp. 988-1003 ◽

Cited By ~ 35

Author(s):

Rohini C. Lochan ◽

Yihan Shao ◽

Martin Head-Gordon

Keyword(s):

Perturbation Theory ◽

Second Order ◽

Energy Gradient ◽

Moller Plesset ◽

Plesset Perturbation Theory

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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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