(Q51610440)

English

Reconsidering an analytical gradient expression within a divide-and-conquer self-consistent field approach: exact formula and its approximate treatment.

scientific article published in January 2011

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scholarly article

1 reference

Europe PubMed Central

8 April 2018

http://europepmc.org/abstract/MED/21261328

Reconsidering an analytical gradient expression within a divide-and-conquer self-consistent field approach: exact formula and its approximate treatment. (English)

1 reference

Europe PubMed Central

8 April 2018

http://europepmc.org/abstract/MED/21261328

5

1 reference

Europe PubMed Central

8 April 2018

http://europepmc.org/abstract/MED/21261328

author name string

Masato Kobayashi

1

1 reference

Europe PubMed Central

8 April 2018

http://europepmc.org/abstract/MED/21261328

Tomotaka Kunisada

2

1 reference

Europe PubMed Central

8 April 2018

http://europepmc.org/abstract/MED/21261328

Tomoko Akama

3

1 reference

Europe PubMed Central

8 April 2018

http://europepmc.org/abstract/MED/21261328

Daisuke Sakura

4

1 reference

Europe PubMed Central

8 April 2018

http://europepmc.org/abstract/MED/21261328

language of work or name

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publication date

1 January 2011

1 reference

Europe PubMed Central

8 April 2018

http://europepmc.org/abstract/MED/21261328

Journal of Chemical Physics

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Europe PubMed Central

8 April 2018

http://europepmc.org/abstract/MED/21261328

134

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Europe PubMed Central

8 April 2018

http://europepmc.org/abstract/MED/21261328

3

1 reference

Europe PubMed Central

8 April 2018

http://europepmc.org/abstract/MED/21261328

034105

1 reference

Europe PubMed Central

8 April 2018

http://europepmc.org/abstract/MED/21261328

Ab initiocalculation of force constants and equilibrium geometries in polyatomic molecules

1 reference

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21 January 2018

Molecular tailoring approach for geometry optimization of large molecules: energy evaluation and parallelization strategies

1 reference

https://api.crossref.org/works/10.1063%2F1.3524337

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Extending the power of quantum chemistry to large systems with the fragment molecular orbital method

1 reference

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Fragment Molecular Orbital method-based Molecular Dynamics (FMO-MD) as a simulator for chemical reactions in explicit solvation.

1 reference

https://api.crossref.org/works/10.1063%2F1.3524337

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Direct calculation of electron density in density-functional theory

1 reference

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21 January 2018

Implementation of divide-and-conquer method including Hartree-Fock exchange interaction.

1 reference

https://api.crossref.org/works/10.1063%2F1.3524337

21 January 2018

Second-order Møller-Plesset perturbation energy obtained from divide-and-conquer Hartree-Fock density matrix.

1 reference

https://api.crossref.org/works/10.1063%2F1.3524337

21 January 2018

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

1 reference

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21 January 2018

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

1 reference

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21 January 2018

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

1 reference

https://api.crossref.org/works/10.1063%2F1.3524337

21 January 2018

General atomic and molecular electronic structure system

1 reference

https://api.crossref.org/works/10.1063%2F1.3524337

21 January 2018

A note on the Pulay force at finite electronic temperatures.

1 reference

https://api.crossref.org/works/10.1063%2F1.3524337

21 January 2018

Density-functional thermochemistry. III. The role of exact exchange

1 reference

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21 January 2018

Energy density analysis of cluster size dependence of surface-molecule interactions: H2, C2H2, C2H4, and CO adsorption onto Si(100)-(2x1) surface

1 reference

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21 January 2018

Advances in electronic structure theory

1 reference

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21 January 2018

Identifiers

10.1063/1.3524337

1 reference

Europe PubMed Central

8 April 2018

http://europepmc.org/abstract/MED/21261328

1 reference

Europe PubMed Central

8 April 2018

http://europepmc.org/abstract/MED/21261328

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