Density functional theory for molecular liquids based on interaction site model and self-consistent integral equations for site–site pair correlation functions

Tomoaki Yagi; Hirofumi Sato

doi:10.1063/5.0022568

Density functional theory for molecular liquids based on interaction site model and self-consistent integral equations for site–site pair correlation functions

The Journal of Chemical Physics ◽

10.1063/5.0022568 ◽

2020 ◽

Vol 153 (16) ◽

pp. 164102

Author(s):

Tomoaki Yagi ◽

Hirofumi Sato

Keyword(s):

Density Functional Theory ◽

Correlation Functions ◽

Density Functional ◽

Pair Correlation ◽

Molecular Liquids ◽

Functional Theory ◽

Interaction Site ◽

Site Model ◽

Self Consistent ◽

Site Pair

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Self-consistent description of a metal–water interface by the Kohn–Sham density functional theory and the three-dimensional reference interaction site model

The Journal of Chemical Physics ◽

10.1063/1.478883 ◽

1999 ◽

Vol 110 (20) ◽

pp. 10095-10112 ◽

Cited By ~ 437

Author(s):

Andriy Kovalenko ◽

Fumio Hirata

Keyword(s):

Density Functional Theory ◽

Density Functional ◽

Three Dimensional ◽

Water Interface ◽

Functional Theory ◽

Interaction Site ◽

Site Model ◽

Consistent Description ◽

Self Consistent ◽

Reference Interaction Site

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A density functional theory for pair correlation functions in molecular liquids

The Journal of Chemical Physics ◽

10.1063/1.467566 ◽

1994 ◽

Vol 101 (4) ◽

pp. 3205-3215 ◽

Cited By ~ 54

Author(s):

James P. Donley ◽

John G. Curro ◽

John D. McCoy

Keyword(s):

Density Functional Theory ◽

Correlation Functions ◽

Density Functional ◽

Pair Correlation ◽

Molecular Liquids ◽

Functional Theory ◽

Pair Correlation Functions

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Correction terms for the solvation free energy functional of three-dimensional reference interaction site model based on the reference-modified density functional theory

Journal of Molecular Liquids ◽

10.1016/j.molliq.2019.111160 ◽

2019 ◽

Vol 291 ◽

pp. 111160

Author(s):

Yutaka Maruyama

Keyword(s):

Density Functional Theory ◽

Free Energy ◽

Density Functional ◽

Three Dimensional ◽

Energy Functional ◽

Functional Theory ◽

Interaction Site ◽

Site Model ◽

Free Energy Functional ◽

Correction Terms

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Study on the free corrosion potential at an interface between an Al electrode and an acidic aqueous NaCl solution through density functional theory combined with the reference interaction site model

Electrochimica Acta ◽

10.1016/j.electacta.2021.138121 ◽

2021 ◽

pp. 138121

Author(s):

Koichi Kano ◽

Satoshi Hagiwara ◽

Takahiro Igarashi ◽

Minoru Otani

Keyword(s):

Density Functional Theory ◽

Density Functional ◽

Corrosion Potential ◽

Nacl Solution ◽

Functional Theory ◽

Free Corrosion Potential ◽

Interaction Site ◽

Site Model ◽

Reference Interaction Site

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A density-functional theory for polymer liquids based on the interaction site model

The Journal of Chemical Physics ◽

10.1063/1.1533784 ◽

2003 ◽

Vol 118 (5) ◽

pp. 2431-2442 ◽

Cited By ~ 12

Author(s):

Tomonari Sumi ◽

Fumio Hirata

Keyword(s):

Density Functional Theory ◽

Density Functional ◽

Functional Theory ◽

Interaction Site ◽

Site Model ◽

Polymer Liquids

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Pair-Correlation Effect and Virial Theorem in the Self-Consistent Density-Functional Theory

Physical Review A ◽

10.1103/physreva.71.052502 ◽

2005 ◽

Vol 71 (5) ◽

Cited By ~ 7

Author(s):

J. Y. Hsu ◽

C. H. Lin ◽

C. Y. Cheng

Keyword(s):

Density Functional Theory ◽

Density Functional ◽

Virial Theorem ◽

Pair Correlation ◽

Correlation Effect ◽

The Self ◽

Functional Theory ◽

Self Consistent

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Density functional theory for pair correlation functions in polymeric liquids

The Journal of Chemical Physics ◽

10.1063/1.1348031 ◽

2001 ◽

Vol 114 (9) ◽

pp. 4323-4330 ◽

Cited By ~ 21

Author(s):

Arun Yethiraj ◽

Herb Fynewever ◽

Chwen-Yang Shew

Keyword(s):

Density Functional Theory ◽

Correlation Functions ◽

Density Functional ◽

Pair Correlation ◽

Functional Theory ◽

Pair Correlation Functions ◽

Polymeric Liquids

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Analysis of hydration effect based on standard redox potential of metals calculated by density functional theory combined with the reference interaction site model

MRS Advances ◽

10.1557/s43580-021-00096-z ◽

2021 ◽

Author(s):

Yuta Tanaka ◽

Koji Moriguchi

Keyword(s):

Density Functional Theory ◽

Redox Potential ◽

Density Functional ◽

Functional Theory ◽

Interaction Site ◽

Site Model ◽

Hydration Effect ◽

Standard Redox Potential ◽

Reference Interaction Site

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Time-Dependent Density Functional Theory Formulated Using the Interaction-Site Model

Journal of the Physical Society of Japan ◽

10.1143/jpsj.80.034801 ◽

2011 ◽

Vol 80 (3) ◽

pp. 034801 ◽

Cited By ~ 4

Author(s):

Akira Yoshimori

Keyword(s):

Density Functional Theory ◽

Density Functional ◽

Time Dependent ◽

Functional Theory ◽

Interaction Site ◽

Site Model ◽

Dependent Density

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Time-dependent density functional theory (TD-DFT) coupled with reference interaction site model self-consistent field explicitly including spatial electron density distribution (RISM-SCF-SEDD)

The Journal of Chemical Physics ◽

10.1063/1.4962062 ◽

2016 ◽

Vol 145 (9) ◽

pp. 094101 ◽

Cited By ~ 10

Author(s):

D. Yokogawa

Keyword(s):

Electron Density Distribution ◽

Density Functional ◽

Time Dependent ◽

Functional Theory ◽

Interaction Site ◽

Site Model ◽

Consistent Field ◽

Td Dft ◽

Self Consistent ◽

Self Consistent Field

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