Calculation of electric dipole (hyper)polarizabilities by long-range-correction scheme in density functional theory: A systematic assessment for polydiacetylene and polybutatriene oligomers

Bernard Kirtman; Sean Bonness; Alejandro Ramirez-Solis; Benoit Champagne; Hironori Matsumoto; Hideo Sekino

doi:10.1063/1.2885051

Calculation of electric dipole (hyper)polarizabilities by long-range-correction scheme in density functional theory: A systematic assessment for polydiacetylene and polybutatriene oligomers

The Journal of Chemical Physics ◽

10.1063/1.2885051 ◽

2008 ◽

Vol 128 (11) ◽

pp. 114108 ◽

Cited By ~ 104

Author(s):

Bernard Kirtman ◽

Sean Bonness ◽

Alejandro Ramirez-Solis ◽

Benoit Champagne ◽

Hironori Matsumoto ◽

...

Keyword(s):

Density Functional Theory ◽

Long Range ◽

Electric Dipole ◽

Density Functional ◽

Functional Theory ◽

Systematic Assessment ◽

Correction Scheme ◽

Range Correction

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On the performance of long-range-corrected density functional theory and reduced-size polarized LPol-n basis sets in computations of electric dipole (hyper)polarizabilities of π-conjugated molecules

Journal of Computational Chemistry ◽

10.1002/jcc.23197 ◽

2012 ◽

Vol 34 (10) ◽

pp. 819-826 ◽

Cited By ~ 21

Author(s):

Angelika Baranowska-Ła̧czkowska ◽

Wojciech Bartkowiak ◽

Robert W. Góra ◽

Filip Pawłowski ◽

Robert Zaleśny

Keyword(s):

Density Functional Theory ◽

Long Range ◽

Electric Dipole ◽

Density Functional ◽

Basis Sets ◽

Conjugated Molecules ◽

Functional Theory

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Long-range correction for density functional theory

Wiley Interdisciplinary Reviews Computational Molecular Science ◽

10.1002/wcms.1178 ◽

2014 ◽

Vol 4 (4) ◽

pp. 375-390 ◽

Cited By ~ 67

Author(s):

Takao Tsuneda ◽

Kimihiko Hirao

Keyword(s):

Density Functional Theory ◽

Long Range ◽

Density Functional ◽

Functional Theory ◽

Range Correction

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Theoretical investigation on the second hyperpolarizabilities of open-shell singlet systems by spin-unrestricted density functional theory with long-range correction: Range separating parameter dependence

Chemical Physics Letters ◽

10.1016/j.cplett.2010.05.026 ◽

2010 ◽

Vol 493 (1-3) ◽

pp. 195-199 ◽

Cited By ~ 49

Author(s):

Sean Bonness ◽

Hitoshi Fukui ◽

Kyohei Yoneda ◽

Ryohei Kishi ◽

Benoît Champagne ◽

...

Keyword(s):

Density Functional Theory ◽

Long Range ◽

Theoretical Investigation ◽

Density Functional ◽

Open Shell ◽

Parameter Dependence ◽

Functional Theory ◽

Range Correction

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Polarizability and second hyperpolarizability evaluation of long molecules by the density functional theory with long-range correction

The Journal of Chemical Physics ◽

10.1063/1.2428291 ◽

2007 ◽

Vol 126 (1) ◽

pp. 014107 ◽

Cited By ~ 164

Author(s):

Hideo Sekino ◽

Yasuyuki Maeda ◽

Muneaki Kamiya ◽

Kimihiko Hirao

Keyword(s):

Density Functional Theory ◽

Long Range ◽

Density Functional ◽

Functional Theory ◽

Second Hyperpolarizability ◽

The Density Functional Theory ◽

Range Correction

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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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A New, Self-Contained Asymptotic Correction Scheme To Exchange-Correlation Potentials for Time-Dependent Density Functional Theory

The Journal of Physical Chemistry A ◽

10.1021/jp035667x ◽

2003 ◽

Vol 107 (47) ◽

pp. 10154-10158 ◽

Cited By ~ 74

Author(s):

So Hirata ◽

Chang-Guo Zhan ◽

Edoardo Aprà ◽

Theresa L. Windus ◽

David A. Dixon

Keyword(s):

Density Functional Theory ◽

Density Functional ◽

Time Dependent ◽

Functional Theory ◽

Exchange Correlation ◽

Correction Scheme ◽

Dependent Density

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Evaluation of Nonlinear Optical Properties of Large Conjugated Molecular Systems by Long-Range-Corrected Density Functional Theory

Computational Methods for Large Systems ◽

10.1002/9780470930779.ch14 ◽

2011 ◽

pp. 475-491

Author(s):

Hideo Sekino ◽

Akihide Miyazaki ◽

Jong-Won Song ◽

Kimihiko Hirao

Keyword(s):

Density Functional Theory ◽

Optical Properties ◽

Long Range ◽

Density Functional ◽

Nonlinear Optical ◽

Nonlinear Optical Properties ◽

Functional Theory ◽

Molecular Systems

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Interaction of H2O with the Platinum Pt (001), (011), and (111) Surfaces: A Density Functional Theory Study with Long-Range Dispersion Corrections

The Journal of Physical Chemistry C ◽

10.1021/acs.jpcc.9b06136 ◽

2019 ◽

Vol 123 (45) ◽

pp. 27465-27476 ◽

Cited By ~ 3

Author(s):

Marietjie J. Ungerer ◽

David Santos-Carballal ◽

Abdelaziz Cadi-Essadek ◽

Cornelia G. C. E. van Sittert ◽

Nora H. de Leeuw

Keyword(s):

Density Functional Theory ◽

Long Range ◽

Density Functional ◽

Density Functional Theory Study ◽

Functional Theory

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Reply to “Comment on ‘Excited States of DNA Base Pairs Using Long-Range Corrected Time-Dependent Density Functional Theory’”

The Journal of Physical Chemistry A ◽

10.1021/jp908490z ◽

2009 ◽

Vol 113 (41) ◽

pp. 11095-11095 ◽

Cited By ~ 2

Author(s):

Lasse Jensen ◽

Niranjan Govind

Keyword(s):

Density Functional Theory ◽

Excited States ◽

Long Range ◽

Density Functional ◽

Time Dependent ◽

Base Pairs ◽

Functional Theory ◽

Dna Base ◽

Dna Base Pairs ◽

Dependent Density

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Singularity Correction for Long-Range-Corrected Density Functional Theory with Plane-Wave Basis Sets

The Journal of Physical Chemistry A ◽

10.1021/acs.jpca.7b00162 ◽

2017 ◽

Vol 121 (9) ◽

pp. 2035-2045

Author(s):

Yukio Kawashima ◽

Kimihiko Hirao

Keyword(s):

Density Functional Theory ◽

Plane Wave ◽

Long Range ◽

Density Functional ◽

Basis Sets ◽

Functional Theory

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