Excited-state free energy surfaces in solution: Time-dependent density functional theory/reference interaction site model self-consistent field method

Noriyuki Minezawa

doi:10.1063/1.4811201

Excited-state free energy surfaces in solution: Time-dependent density functional theory/reference interaction site model self-consistent field method

The Journal of Chemical Physics ◽

10.1063/1.4811201 ◽

2013 ◽

Vol 138 (24) ◽

pp. 244101 ◽

Cited By ~ 8

Author(s):

Noriyuki Minezawa

Keyword(s):

Density Functional ◽

Field Method ◽

Time Dependent ◽

Functional Theory ◽

Interaction Site ◽

Site Model ◽

Consistent Field ◽

Self Consistent ◽

Self Consistent Field ◽

Energy Surfaces

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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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A time-dependent density-functional theory and complete active space self-consistent field method study of vibronic absorption and emission spectra of coumarin

The Journal of Chemical Physics ◽

10.1063/1.4885845 ◽

2014 ◽

Vol 141 (1) ◽

pp. 014306 ◽

Cited By ~ 5

Author(s):

Junfeng Li ◽

Zilvinas Rinkevicius ◽

Zexing Cao

Keyword(s):

Density Functional ◽

Emission Spectra ◽

Field Method ◽

Time Dependent ◽

Functional Theory ◽

Complete Active Space ◽

Consistent Field ◽

Self Consistent ◽

Self Consistent Field ◽

Dependent Density

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Applicability of density functional and wave function theories combined with the three-dimensional reference interaction site model self-consistent field method to the d–d transitions of a transition metal aqua complex

IOP Conference Series Materials Science and Engineering ◽

10.1088/1757-899x/773/1/012061 ◽

2020 ◽

Vol 773 ◽

pp. 012061

Author(s):

C Yang ◽

Y Watanabe ◽

N Yoshida ◽

H Nakano

Keyword(s):

Wave Function ◽

Density Functional ◽

Three Dimensional ◽

Field Method ◽

Aqua Complex ◽

Interaction Site ◽

Site Model ◽

Consistent Field ◽

Self Consistent ◽

Self Consistent Field

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Assessment of charge-transfer excitations with time-dependent, range-separated density functional theory based on long-range MP2 and multiconfigurational self-consistent field wave functions

The Journal of Chemical Physics ◽

10.1063/1.4826533 ◽

2013 ◽

Vol 139 (18) ◽

pp. 184308 ◽

Cited By ~ 33

Author(s):

Erik Donovan Hedegård ◽

Frank Heiden ◽

Stefan Knecht ◽

Emmanuel Fromager ◽

Hans Jørgen Aagaard Jensen

Keyword(s):

Density Functional Theory ◽

Charge Transfer ◽

Density Functional ◽

Wave Functions ◽

Time Dependent ◽

Functional Theory ◽

Consistent Field ◽

Self Consistent ◽

Self Consistent Field ◽

Field Wave

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Optical properties of clusters and molecules from real-time time-dependent density functional theory using a self-consistent field

Molecular Physics ◽

10.1080/00268976.2010.491489 ◽

2010 ◽

Vol 108 (14) ◽

pp. 1829-1844 ◽

Cited By ~ 10

Author(s):

Jun Ren ◽

Efthimios Kaxiras ◽

Sheng Meng

Keyword(s):

Density Functional Theory ◽

Optical Properties ◽

Real Time ◽

Density Functional ◽

Time Dependent ◽

Functional Theory ◽

Consistent Field ◽

Self Consistent ◽

Self Consistent Field ◽

Dependent Density

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The trust-region self-consistent field method in Kohn–Sham density-functional theory

The Journal of Chemical Physics ◽

10.1063/1.1989311 ◽

2005 ◽

Vol 123 (7) ◽

pp. 074103 ◽

Cited By ~ 26

Author(s):

Lea Thøgersen ◽

Jeppe Olsen ◽

Andreas Köhn ◽

Poul Jørgensen ◽

Paweł Sałek ◽

...

Keyword(s):

Density Functional Theory ◽

Density Functional ◽

Trust Region ◽

Field Method ◽

Functional Theory ◽

Consistent Field ◽

Self Consistent ◽

Self Consistent Field

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Solution reaction path Hamiltonian based on reference interaction site model self-consistent field method: Application to Menshutkin-type reactions

The Journal of Chemical Physics ◽

10.1063/1.1580803 ◽

2003 ◽

Vol 119 (3) ◽

pp. 1601-1610 ◽

Cited By ~ 11

Author(s):

Kazuhiro Ohmiya ◽

Shigeki Kato

Keyword(s):

Reaction Path ◽

Field Method ◽

Interaction Site ◽

Site Model ◽

Consistent Field ◽

Self Consistent ◽

Self Consistent Field ◽

Solution Reaction ◽

Reference Interaction Site ◽

Reaction Path Hamiltonian

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New Generation of the Reference Interaction Site Model Self-Consistent Field Method: Introduction of Constrained Spatial Electron Density Distribution (cSED)

Bulletin of the Chemical Society of Japan ◽

10.1246/bcsj.20180179 ◽

2018 ◽

Vol 91 (10) ◽

pp. 1540-1545 ◽

Cited By ~ 5

Author(s):

Daisuke Yokogawa

Keyword(s):

Density Distribution ◽

Electron Density ◽

Electron Density Distribution ◽

Field Method ◽

Interaction Site ◽

Site Model ◽

Consistent Field ◽

Self Consistent ◽

Self Consistent Field ◽

New Generation

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Solvation dynamics of benzonitrile excited state in polar solvents: A time-dependent reference interaction site model self-consistent field approach

The Journal of Chemical Physics ◽

10.1063/1.479083 ◽

1999 ◽

Vol 110 (23) ◽

pp. 11423-11432 ◽

Cited By ~ 22

Author(s):

Tateki Ishida ◽

Fumio Hirata ◽

Shigeki Kato

Keyword(s):

Excited State ◽

Time Dependent ◽

Solvation Dynamics ◽

Polar Solvents ◽

Interaction Site ◽

Field Approach ◽

Site Model ◽

Consistent Field ◽

Self Consistent ◽

Self Consistent Field

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Excited-state potential-energy surfaces of metal-adsorbed organic molecules from linear expansion Δ-self-consistent field density-functional theory (ΔSCF-DFT)

The Journal of Chemical Physics ◽

10.1063/1.4812398 ◽

2013 ◽

Vol 139 (1) ◽

pp. 014708 ◽

Cited By ~ 19

Author(s):

Reinhard J. Maurer ◽

Karsten Reuter

Keyword(s):

Potential Energy Surfaces ◽

Density Functional ◽

Organic Molecules ◽

Linear Expansion ◽

Functional Theory ◽

Consistent Field ◽

Self Consistent ◽

Self Consistent Field ◽

State Potential ◽

Energy Surfaces

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