Dual-level hierarchical scheme for linear-scaling divide-and-conquer correlation theory

International Journal of Quantum Chemistry ◽

10.1002/qua.22111 ◽

2009 ◽

Vol 109 (10) ◽

pp. 2227-2237 ◽

Author(s):

Masato Kobayashi ◽

Hiromi Nakai

Keyword(s):

Divide And Conquer ◽

Linear Scaling ◽

Correlation Theory ◽

Hierarchical Scheme

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Extension of linear-scaling divide-and-conquer-based correlation method to coupled cluster theory with singles and doubles excitations

The Journal of Chemical Physics ◽

10.1063/1.2956490 ◽

2008 ◽

Vol 129 (4) ◽

pp. 044103 ◽

Author(s):

Masato Kobayashi ◽

Hiromi Nakai

Keyword(s):

Correlation Method ◽

Divide And Conquer ◽

Coupled Cluster ◽

Linear Scaling ◽

Coupled Cluster Theory ◽

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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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Finite-field evaluation of static (hyper)polarizabilities based on the linear-scaling divide-and-conquer method

Theoretical Chemistry Accounts ◽

10.1007/s00214-011-0964-2 ◽

2011 ◽

Vol 130 (4-6) ◽

pp. 701-709 ◽

Author(s):

Tsuguki Touma ◽

Masato Kobayashi ◽

Hiromi Nakai

Keyword(s):

Finite Field ◽

Field Evaluation ◽

Divide And Conquer ◽

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A Modified Divide-and-Conquer Linear-Scaling Quantum Force Field with Multipolar Charge Densities

Many-Body Effects and Electrostatics in Biomolecules ◽

10.1201/b21343-3 ◽

2016 ◽

pp. 3-31 ◽

Author(s):

Timothy Giese ◽

Darrin York

Keyword(s):

Force Field ◽

Divide And Conquer ◽

Linear Scaling ◽

Charge Densities ◽

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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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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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Toward linear scaling with fitted exchange-correlation terms in the LCGTO-DF method via a divide-and-conquer approach

International Journal of Quantum Chemistry ◽

10.1002/(sici)1097-461x(1998)69:3<405::aid-qua18>3.0.co;2-0 ◽

1998 ◽

Vol 69 (3) ◽

pp. 405-421 ◽

Author(s):

Sor Koon Goh ◽

Roger T. Gallant ◽

Alain St-Amant

Keyword(s):

Divide And Conquer ◽

Linear Scaling ◽

Exchange Correlation

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Dynamic hyperpolarizability calculations of large systems: The linear-scaling divide-and-conquer approach

The Journal of Chemical Physics ◽

10.1063/1.3687341 ◽

2012 ◽

Vol 136 (8) ◽

pp. 084108 ◽

Author(s):

Masato Kobayashi ◽

Tsuguki Touma ◽

Hiromi Nakai

Keyword(s):

Divide And Conquer ◽

Linear Scaling ◽

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Linear scaling molecular orbital calculations of biological systems using the semiempirical divide and conquer method

Journal of Computational Chemistry ◽

10.1002/1096-987x(200012)21:16<1494::aid-jcc6>3.0.co;2-4 ◽

2000 ◽

Vol 21 (16) ◽

pp. 1494-1504 ◽

Author(s):

Arjan van der Vaart ◽

Valentin Gogonea ◽

Steven L. Dixon ◽

Kenneth M. Merz

Keyword(s):

Molecular Orbital ◽

Biological Systems ◽

Divide And Conquer ◽

Linear Scaling ◽

Molecular Orbital Calculations

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Divide-and-conquer-based linear-scaling approach for traditional and renormalized coupled cluster methods with single, double, and noniterative triple excitations

The Journal of Chemical Physics ◽

10.1063/1.3211119 ◽

2009 ◽

Vol 131 (11) ◽

pp. 114108 ◽

Author(s):

Masato Kobayashi ◽

Hiromi Nakai

Keyword(s):

Divide And Conquer ◽

Coupled Cluster ◽

Linear Scaling ◽

Coupled Cluster Methods ◽

Cluster Methods

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