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 ◽

Author(s):

Takeshi Yoshikawa ◽

Masato Kobayashi ◽

Hiromi Nakai

Keyword(s):

Second Order ◽

Divide And Conquer ◽

Linear Scaling ◽

Perturbation Calculation ◽

Systems Implementation ◽

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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 ◽

Author(s):

Masato Kobayashi ◽

Yutaka Imamura ◽

Hiromi Nakai

Keyword(s):

Second Order ◽

Divide And Conquer ◽

Linear Scaling ◽

Perturbation Calculation ◽

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Second-order Møller–Plesset perturbation (MP2) theory at finite temperature: relation with Surján’s density matrix MP2 and its application to linear-scaling divide-and-conquer method

Theoretical Chemistry Accounts ◽

10.1007/s00214-015-1710-y ◽

2015 ◽

Vol 134 (9) ◽

Author(s):

Masato Kobayashi ◽

Tetsuya Taketsugu

Keyword(s):

Density Matrix ◽

Finite Temperature ◽

Second Order ◽

Divide And Conquer ◽

Linear Scaling ◽

Temperature Relation ◽

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Second-order Møller–Plesset perturbation (MP2) theory at finite temperature: relation with Surján’s density matrix MP2 and its application to linear-scaling divide-and-conquer method

Péter R. Surján - Highlights in Theoretical Chemistry ◽

10.1007/978-3-662-49825-5_30 ◽

2015 ◽

pp. 257-266

Author(s):

Masato Kobayashi ◽

Tetsuya Taketsugu

Keyword(s):

Density Matrix ◽

Finite Temperature ◽

Second Order ◽

Divide And Conquer ◽

Linear Scaling ◽

Temperature Relation ◽

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The relative energies of polypeptide conformers predicted by linear scaling second-order Møller-Plesset perturbation theory

Science China Chemistry ◽

10.1007/s11426-014-5181-0 ◽

2014 ◽

Vol 57 (10) ◽

pp. 1393-1398 ◽

Author(s):

Yang Guo ◽

Wei Li ◽

DanDan Yuan ◽

ShuHua Li

Keyword(s):

Perturbation Theory ◽

Second Order ◽

Linear Scaling ◽

Moller Plesset ◽

Plesset Perturbation Theory

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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 ◽

Author(s):

Michio Katouda ◽

Takahito Nakajima

Keyword(s):

Parallel Algorithm ◽

Second Order ◽

Massively Parallel ◽

Perturbation Calculation ◽

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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 ◽

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A Linear-Scaling Divide-and-Conquer Quantum Chemical Method for Open-Shell Systems and Excited States

Fragmentation ◽

10.1002/9781119129271.ch10 ◽

2017 ◽

pp. 297-321 ◽

Author(s):

Takeshi Yoshikawa ◽

Hiromi Nakai

Keyword(s):

Excited States ◽

Quantum Chemical ◽

Chemical Method ◽

Divide And Conquer ◽

Linear Scaling ◽

Quantum Chemical Method

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Linear Scaling Second Order Møller Plesset Perturbation Theory

Challenges and Advances in Computational Chemistry and Physics - Linear-Scaling Techniques in Computational Chemistry and Physics ◽

10.1007/978-90-481-2853-2_3 ◽

2011 ◽

pp. 65-82 ◽

Author(s):

Svein Saebø

Keyword(s):

Perturbation Theory ◽

Second Order ◽

Linear Scaling ◽

Moller Plesset ◽

Plesset Perturbation Theory

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How does it become possible to treat delocalized and/or open-shell systems in fragmentation-based linear-scaling electronic structure calculations? The case of the divide-and-conquer method

Physical Chemistry Chemical Physics ◽

10.1039/c2cp40153c ◽

2012 ◽

Vol 14 (21) ◽

pp. 7629 ◽

Author(s):

Masato Kobayashi ◽

Hiromi Nakai

Keyword(s):

Electronic Structure ◽

Electronic Structure Calculations ◽

Divide And Conquer ◽

Linear Scaling ◽

Structure Calculations

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Two‐level hierarchical parallelization of second‐order Møller–plesset perturbation calculations in divide‐and‐conquer method

Journal of Computational Chemistry ◽

10.1002/jcc.21855 ◽

2011 ◽

Vol 32 (13) ◽

pp. 2756-2764 ◽

Author(s):

Michio Katouda ◽

Masato Kobayashi ◽

Hiromi Nakai ◽

Shigeru Nagase

Keyword(s):

Second Order ◽

Divide And Conquer ◽

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