Analytic Gradient for Density Functional Theory Based on the Fragment Molecular Orbital Method

Journal of Chemical Theory and Computation ◽

10.1021/ct500808p ◽

2014 ◽

Vol 10 (12) ◽

pp. 5297-5307 ◽

Author(s):

Kurt R. Brorsen ◽

Federico Zahariev ◽

Hiroya Nakata ◽

Dmitri G. Fedorov ◽

Mark S. Gordon

Keyword(s):

Density Functional Theory ◽

Molecular Orbital ◽

Density Functional ◽

Orbital Method ◽

Molecular Orbital Method ◽

Functional Theory ◽

Fragment Molecular Orbital

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Time-dependent density functional theory with the multilayer fragment molecular orbital method

Chemical Physics Letters ◽

10.1016/j.cplett.2007.07.034 ◽

2007 ◽

Vol 444 (4-6) ◽

pp. 346-350 ◽

Author(s):

Mahito Chiba ◽

Dmitri G. Fedorov ◽

Kazuo Kitaura

Keyword(s):

Density Functional Theory ◽

Molecular Orbital ◽

Density Functional ◽

Time Dependent ◽

Orbital Method ◽

Molecular Orbital Method ◽

Functional Theory ◽

Fragment Molecular Orbital ◽

Dependent Density

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Excited state geometry optimizations by time-dependent density functional theory based on the fragment molecular orbital method

Chemical Physics Letters ◽

10.1016/j.cplett.2009.04.057 ◽

2009 ◽

Vol 474 (1-3) ◽

pp. 227-232 ◽

Author(s):

Mahito Chiba ◽

Dmitri G. Fedorov ◽

Takeshi Nagata ◽

Kazuo Kitaura

Keyword(s):

Density Functional Theory ◽

Excited State ◽

Molecular Orbital ◽

Density Functional ◽

Time Dependent ◽

Orbital Method ◽

Molecular Orbital Method ◽

Functional Theory ◽

Fragment Molecular Orbital ◽

Dependent Density

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Analytic second derivative of the energy for density functional theory based on the three-body fragment molecular orbital method

The Journal of Chemical Physics ◽

10.1063/1.4915068 ◽

2015 ◽

Vol 142 (12) ◽

pp. 124101 ◽

Keyword(s):

Density Functional Theory ◽

Molecular Orbital ◽

Density Functional ◽

Orbital Method ◽

Second Derivative ◽

Molecular Orbital Method ◽

Functional Theory ◽

Fragment Molecular Orbital ◽

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Unrestricted density functional theory based on the fragment molecular orbital method for the ground and excited state calculations of large systems

The Journal of Chemical Physics ◽

10.1063/1.4870261 ◽

2014 ◽

Vol 140 (14) ◽

pp. 144101 ◽

Author(s):

Hiroya Nakata ◽

Dmitri G. Fedorov ◽

Satoshi Yokojima ◽

Kazuo Kitaura ◽

Minoru Sakurai ◽

...

Keyword(s):

Density Functional Theory ◽

Excited State ◽

Molecular Orbital ◽

Density Functional ◽

Orbital Method ◽

Molecular Orbital Method ◽

Functional Theory ◽

Fragment Molecular Orbital ◽

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Fragment molecular orbital method with density functional theory and DIIS convergence acceleration

Chemical Physics Letters ◽

10.1016/j.cplett.2003.10.087 ◽

2003 ◽

Vol 382 (5-6) ◽

pp. 611-617 ◽

Author(s):

Sin-ichirou Sugiki ◽

Noriyuki Kurita ◽

Yasuo Sengoku ◽

Hideo Sekino

Keyword(s):

Density Functional Theory ◽

Molecular Orbital ◽

Density Functional ◽

Convergence Acceleration ◽

Orbital Method ◽

Molecular Orbital Method ◽

Functional Theory ◽

Fragment Molecular Orbital

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Time-dependent density functional theory based upon the fragment molecular orbital method

The Journal of Chemical Physics ◽

10.1063/1.2772850 ◽

2007 ◽

Vol 127 (10) ◽

pp. 104108 ◽

Author(s):

Mahito Chiba ◽

Dmitri G. Fedorov ◽

Kazuo Kitaura

Keyword(s):

Density Functional Theory ◽

Molecular Orbital ◽

Density Functional ◽

Time Dependent ◽

Orbital Method ◽

Molecular Orbital Method ◽

Functional Theory ◽

Fragment Molecular Orbital ◽

Dependent Density

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On the accuracy of the 3-body fragment molecular orbital method (FMO) applied to density functional theory

Chemical Physics Letters ◽

10.1016/j.cplett.2004.03.072 ◽

2004 ◽

Vol 389 (1-3) ◽

pp. 129-134 ◽

Author(s):

Dmitri G. Fedorov ◽

Kazuo Kitaura

Keyword(s):

Density Functional Theory ◽

Molecular Orbital ◽

Density Functional ◽

Orbital Method ◽

Molecular Orbital Method ◽

Functional Theory ◽

Fragment Molecular Orbital

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Measurement of Thermodynamic Functions of Solid Phase for DD, DF, OCDD and OCDF, and Estimation of Thermodynamic Functions of Gas Phase for PCDD/Fs Using Molecular Orbital Method with Density Functional Theory

MATERIALS TRANSACTIONS ◽

10.2320/matertrans.42.2531 ◽

2001 ◽

Vol 42 (12) ◽

pp. 2531-2536 ◽

Author(s):

Etsuro Shibata ◽

Satoru Yamamoto ◽

Hirotaka Koyo ◽

Takashi Ikeda ◽

Eiki Kasai ◽

...

Keyword(s):

Density Functional Theory ◽

Gas Phase ◽

Molecular Orbital ◽

Thermodynamic Functions ◽

Density Functional ◽

Solid Phase ◽

Orbital Method ◽

Molecular Orbital Method ◽

Functional Theory

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The fragment molecular orbital method combined with density-functional tight-binding and periodic boundary conditions

The Journal of Chemical Physics ◽

10.1063/5.0039520 ◽

2021 ◽

Vol 154 (11) ◽

pp. 111102

Author(s):

Yoshio Nishimoto ◽

Dmitri G. Fedorov

Keyword(s):

Boundary Conditions ◽

Molecular Orbital ◽

Density Functional ◽

Periodic Boundary ◽

Tight Binding ◽

Periodic Boundary Conditions ◽

Orbital Method ◽

Molecular Orbital Method ◽

Fragment Molecular Orbital

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Polarizable continuum model with the fragment molecular orbital-based time-dependent density functional theory

Journal of Computational Chemistry ◽

10.1002/jcc.21000 ◽

2008 ◽

Vol 29 (16) ◽

pp. 2667-2676 ◽

Author(s):

Mahito Chiba ◽

Dmitri G. Fedorov ◽

Kazuo Kitaura

Keyword(s):

Density Functional Theory ◽

Molecular Orbital ◽

Continuum Model ◽

Density Functional ◽

Polarizable Continuum Model ◽

Time Dependent ◽

Functional Theory ◽

Fragment Molecular Orbital ◽

Polarizable Continuum ◽

Dependent Density

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