Long-range corrected density functional theory with accelerated Hartree-Fock exchange integration using a two-Gaussian operator [LC-ωPBE(2Gau)]

Jong-Won Song; Kimihiko Hirao

doi:10.1063/1.4932687

Long-range corrected density functional theory with accelerated Hartree-Fock exchange integration using a two-Gaussian operator [LC-ωPBE(2Gau)]

The Journal of Chemical Physics ◽

10.1063/1.4932687 ◽

2015 ◽

Vol 143 (14) ◽

pp. 144112 ◽

Cited By ~ 12

Author(s):

Jong-Won Song ◽

Kimihiko Hirao

Keyword(s):

Density Functional Theory ◽

Long Range ◽

Density Functional ◽

Functional Theory ◽

Hartree Fock ◽

Gaussian Operator

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Description of plasmon-like band in silver clusters: The importance of the long-range Hartree-Fock exchange in time-dependent density-functional theory simulations

The Journal of Chemical Physics ◽

10.1063/1.4897260 ◽

2014 ◽

Vol 141 (14) ◽

pp. 144302 ◽

Cited By ~ 18

Author(s):

Franck Rabilloud

Keyword(s):

Density Functional Theory ◽

Long Range ◽

Density Functional ◽

Time Dependent ◽

Silver Clusters ◽

Functional Theory ◽

Hartree Fock ◽

Dependent Density

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Assessing the role of Hartree-Fock exchange, correlation energy and long range corrections in evaluating ionization potential, and electron affinity in density functional theory

Journal of Computational Chemistry ◽

10.1002/jcc.24828 ◽

2017 ◽

Vol 38 (21) ◽

pp. 1844-1852 ◽

Cited By ~ 8

Author(s):

Talapunur Vikramaditya ◽

Shiang-Tai Lin

Keyword(s):

Density Functional Theory ◽

Ionization Potential ◽

Long Range ◽

Electron Affinity ◽

Density Functional ◽

Correlation Energy ◽

Functional Theory ◽

Exchange Correlation ◽

Hartree Fock

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High-eﬃciency parallelization of programs, implementing the Hartree-Fock method, the density functional theory, and the conﬁguration interaction method

Mathematical Modelling and Geometry ◽

10.26456/mmg/2016-423 ◽

2016 ◽

Vol 4 (2) ◽

Author(s):

A.V. Mitin

Keyword(s):

Density Functional Theory ◽

Configuration Interaction ◽

Density Functional ◽

High Efficiency ◽

Interaction Method ◽

Configuration Interaction Method ◽

Functional Theory ◽

Hartree Fock ◽

The Density Functional Theory

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The analytical energy gradient scheme in the Gaussian based Hartree–Fock and density functional theory for two-dimensional systems using the fast multipole method

The Journal of Chemical Physics ◽

10.1063/1.1545778 ◽

2003 ◽

Vol 118 (13) ◽

pp. 5776-5792 ◽

Cited By ~ 20

Author(s):

Motoi Tobita ◽

So Hirata ◽

Rodney J. Bartlett

Keyword(s):

Density Functional Theory ◽

Density Functional ◽

Fast Multipole Method ◽

Two Dimensional ◽

Fast Multipole ◽

Functional Theory ◽

Hartree Fock ◽

Energy Gradient ◽

Multipole Method

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Range-separation by the Yukawa potential in long-range corrected density functional theory with Gaussian-type basis functions

Chemical Physics Letters ◽

10.1016/j.cplett.2008.07.103 ◽

2008 ◽

Vol 462 (4-6) ◽

pp. 348-351 ◽

Cited By ~ 47

Author(s):

Yoshinobu Akinaga ◽

Seiichiro Ten-no

Keyword(s):

Density Functional Theory ◽

Long Range ◽

Density Functional ◽

Yukawa Potential ◽

Basis Functions ◽

Functional Theory ◽

Gaussian Type

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Post–Hartree–Fock MP2 and density functional theory derived structure and vibrations of 1,2-dithiole-2-thione and 1,2-dithiole-3-one

Vibrational Spectroscopy ◽

10.1016/s0924-2031(97)00043-x ◽

1998 ◽

Vol 16 (1) ◽

pp. 77-83 ◽

Cited By ~ 7

Author(s):

J. Fabian ◽

K. Herzog

Keyword(s):

Density Functional Theory ◽

Density Functional ◽

Functional Theory ◽

Hartree Fock

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Hartree–Fock exchange in time dependent density functional theory: application to charge transfer excitations in solvated molecular systems

Chemical Physics Letters ◽

10.1016/j.cplett.2004.06.121 ◽

2004 ◽

Vol 394 (1-3) ◽

pp. 141-146 ◽

Cited By ~ 39

Author(s):

Leonardo Bernasconi ◽

Michiel Sprik ◽

Jürg Hutter

Keyword(s):

Density Functional Theory ◽

Charge Transfer ◽

Density Functional ◽

Time Dependent ◽

Functional Theory ◽

Molecular Systems ◽

Hartree Fock ◽

Theory Application ◽

Dependent Density

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Optimized Molecular Geometries, Internal Coordinates, Vibrational Analysis, Thermodynamic Properties, First Hyperpolarizability and HOMO–LUMO Analysis of Duroquinone Using Density Functional Theory and Hartree–Fock Method

Russian Journal of Physical Chemistry B ◽

10.1134/s1990793121090116 ◽

2021 ◽

Vol 15 (S1) ◽

pp. S22-S31

Author(s):

Sarvendra Kumar ◽

Surbhi ◽

M. K. Yadav

Keyword(s):

Density Functional Theory ◽

Thermodynamic Properties ◽

Density Functional ◽

Vibrational Analysis ◽

First Hyperpolarizability ◽

Functional Theory ◽

Hartree Fock ◽

Internal Coordinates ◽

Homo Lumo

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- Single Determinantal Approximations: Hartree–Fock, Optimized Effective Potential Theory, Density Functional Theory

Concepts and Methods in Modern Theoretical Chemistry ◽

10.1201/b14048-21 ◽

2016 ◽

pp. 290-331

Keyword(s):

Density Functional Theory ◽

Potential Theory ◽

Effective Potential ◽

Density Functional ◽

Functional Theory ◽

Hartree Fock ◽

Optimized Effective Potential

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An investigation of the performance of a hybrid of Hartree-Fock and density functional theory

International Journal of Quantum Chemistry ◽

10.1002/qua.560440828 ◽

1992 ◽

Vol 44 (S26) ◽

pp. 319-331 ◽

Cited By ~ 164

Author(s):

Peter M. W. Gill ◽

Benny G. Johnson ◽

John A. Pople ◽

Michael J. Frisch

Keyword(s):

Density Functional Theory ◽

Density Functional ◽

Functional Theory ◽

Hartree Fock

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