Intermolecular potentials based on symmetry-adapted perturbation theory with dispersion energies from time-dependent density-functional calculations

Alston J. Misquitta; Rafał Podeszwa; Bogumił Jeziorski; Krzysztof Szalewicz

doi:10.1063/1.2135288

Intermolecular potentials based on symmetry-adapted perturbation theory with dispersion energies from time-dependent density-functional calculations

The Journal of Chemical Physics ◽

10.1063/1.2135288 ◽

2005 ◽

Vol 123 (21) ◽

pp. 214103 ◽

Cited By ~ 377

Author(s):

Alston J. Misquitta ◽

Rafał Podeszwa ◽

Bogumił Jeziorski ◽

Krzysztof Szalewicz

Keyword(s):

Perturbation Theory ◽

Density Functional Calculations ◽

Density Functional ◽

Time Dependent ◽

Intermolecular Potentials ◽

Dependent Density

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Resonance Raman spectra of uracil based on Kramers–Kronig relations using time-dependent density functional calculations and multireference perturbation theory

The Journal of Chemical Physics ◽

10.1063/1.1697371 ◽

2004 ◽

Vol 120 (24) ◽

pp. 11564-11577 ◽

Cited By ~ 62

Author(s):

Johannes Neugebauer ◽

Bernd A. Hess

Keyword(s):

Perturbation Theory ◽

Raman Spectra ◽

Density Functional Calculations ◽

Density Functional ◽

Resonance Raman ◽

Time Dependent ◽

Multireference Perturbation Theory ◽

Resonance Raman Spectra ◽

Dependent Density

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Time-dependent density functional calculations of the Q-like bands of phenylene-linked free-base and zinc porphyrin dimers

International Journal of Quantum Chemistry ◽

10.1002/qua.1067 ◽

2001 ◽

Vol 84 (3) ◽

pp. 338-347 ◽

Cited By ~ 11

Author(s):

Yoichi Yamaguchi ◽

Yasunori Yokomichi ◽

Shiyoshi Yokoyama ◽

Shinro Mashiko

Keyword(s):

Density Functional Calculations ◽

Density Functional ◽

Time Dependent ◽

Free Base ◽

Zinc Porphyrin ◽

Porphyrin Dimers ◽

Dependent Density

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Vibronic Structure of the Permanganate Absorption Spectrum from Time-Dependent Density Functional Calculations

The Journal of Physical Chemistry A ◽

10.1021/jp0456990 ◽

2005 ◽

Vol 109 (6) ◽

pp. 1168-1179 ◽

Cited By ~ 53

Author(s):

Johannes Neugebauer ◽

Evert Jan Baerends ◽

Marcel Nooijen

Keyword(s):

Absorption Spectrum ◽

Density Functional Calculations ◽

Density Functional ◽

Time Dependent ◽

Vibronic Structure ◽

Dependent Density

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Large-scaleab initiocalculations of Raman scattering spectra within time-dependent density functional perturbation theory

The Journal of Chemical Physics ◽

10.1063/1.5038112 ◽

2018 ◽

Vol 148 (24) ◽

pp. 244103 ◽

Cited By ~ 2

Author(s):

Xu Zhang

Keyword(s):

Perturbation Theory ◽

Raman Scattering ◽

Density Functional ◽

Time Dependent ◽

Density Functional Perturbation Theory ◽

Scattering Spectra ◽

Raman Scattering Spectra ◽

Dependent Density

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Time-dependent density-functional calculations with asymptotically correct exchange-correlation potentials

Physical Review A ◽

10.1103/physreva.69.052508 ◽

2004 ◽

Vol 69 (5) ◽

Cited By ~ 15

Author(s):

Igor Vasiliev ◽

Richard M. Martin

Keyword(s):

Density Functional Calculations ◽

Density Functional ◽

Time Dependent ◽

Exchange Correlation ◽

Dependent Density

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turboTDDFT – A code for the simulation of molecular spectra using the Liouville–Lanczos approach to time-dependent density-functional perturbation theory

Computer Physics Communications ◽

10.1016/j.cpc.2011.04.020 ◽

2011 ◽

Vol 182 (8) ◽

pp. 1744-1754 ◽

Cited By ~ 80

Author(s):

Osman Barış Malcıoğlu ◽

Ralph Gebauer ◽

Dario Rocca ◽

Stefano Baroni

Keyword(s):

Perturbation Theory ◽

Density Functional ◽

Time Dependent ◽

Molecular Spectra ◽

Density Functional Perturbation Theory ◽

Dependent Density

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Time-dependent density functional calculations of fully π-conjugated zinc oligoporphyrins

The Journal of Chemical Physics ◽

10.1063/1.1516808 ◽

2002 ◽

Vol 117 (21) ◽

pp. 9688-9694 ◽

Cited By ~ 35

Author(s):

Yoichi Yamaguchi

Keyword(s):

Density Functional Calculations ◽

Density Functional ◽

Time Dependent ◽

Dependent Density

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Rational design of long-wavelength absorbing and emitting carbostyrils aided by time-dependent density functional calculations

Computational and Theoretical Chemistry ◽

10.1016/j.comptc.2014.12.006 ◽

2015 ◽

Vol 1055 ◽

pp. 25-32 ◽

Cited By ~ 2

Author(s):

Anne-Marie Kelterer ◽

Georg Uray ◽

Walter M.F. Fabian

Keyword(s):

Density Functional Calculations ◽

Density Functional ◽

Rational Design ◽

Time Dependent ◽

Long Wavelength ◽

Dependent Density

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Nonadiabatic couplings from time-dependent density functional theory: Formulation by the Kohn-Sham derivative matrix within density functional perturbation theory

Physical Review B ◽

10.1103/physrevb.87.035421 ◽

2013 ◽

Vol 87 (3) ◽

Cited By ~ 6

Author(s):

Chunping Hu ◽

Takayuki Tsukagoshi ◽

Osamu Sugino ◽

Kazuyuki Watanabe

Keyword(s):

Density Functional Theory ◽

Perturbation Theory ◽

Density Functional ◽

Time Dependent ◽

Functional Theory ◽

Theory Formulation ◽

Density Functional Perturbation Theory ◽

Derivative Matrix ◽

Dependent Density

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Time-dependent density-functional calculations for the optical spectra of molecules, clusters, and nanocrystals

Journal of Physics Condensed Matter ◽

10.1088/0953-8984/15/35/201 ◽

2003 ◽

Vol 15 (35) ◽

pp. R1517-R1547 ◽

Cited By ~ 52

Author(s):

James R Chelikowsky ◽

Leeor Kronik ◽

Igor Vasiliev

Keyword(s):

Density Functional Calculations ◽

Density Functional ◽

Optical Spectra ◽

Time Dependent ◽

Dependent Density

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