Time-dependent density functional theory

Results: 60



#Item
51Density functional theory / Theoretical chemistry / Quantum chemistry / Computational chemistry / Crystal / Hybrid functional / Time-dependent density functional theory / Axel D. Becke / Local-density approximation / Chemistry / Physics / Quantum mechanics

2009 APS March Meeting Pittsburgh, Pennsylvania http://www.aps.org/meetings/march/index.cfm Monday, March 16, 2009 8:00AM - 11:00AM

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Source URL: flux.aps.org

Language: English - Date: 2009-03-27 10:13:36
52Theoretical chemistry / Computational physics / Molecular modelling / Gaussian / Hartree–Fock method / ONIOM / Density functional theory / Molecular mechanics / Time-dependent density functional theory / Chemistry / Computational chemistry / Quantum chemistry

Gaussian 09 Revision C.01 Release Notes 28 September 2011 Contents Features and Usage Notes: Rev C.01.......................................................................................................................

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Source URL: www.gaussian.com

Language: English - Date: 2014-02-27 14:34:47
53Computational chemistry / Quantum chemistry / Atomic physics / Spectroscopy / Density functional theory / Time-dependent density functional theory / Ab initio quantum chemistry methods / Electronic correlation / Excited state / Chemistry / Physics / Theoretical chemistry

PDF Document

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Source URL: media.wiley.com

Language: English - Date: 2013-08-26 19:15:32
54Computational chemistry / Theoretical chemistry / Density functional theory / Computational physics / Hybrid functional / Crystal / Time-dependent density functional theory / Hartree–Fock method / Electronic band structure / Chemistry / Physics / Quantum chemistry

rsta.royalsocietypublishing.org Excited states properties of organic molecules: from density functional theory to the GW and Bethe–Salpeter

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Source URL: attaccalite.altervista.org

Language: English - Date: 2014-02-25 16:00:56
55Chemical properties / Condensed matter physics / Ions / Nonlinear optics / Time-dependent density functional theory / Free electron model / Ionization energy / Dipole / Autocorrelation / Chemistry / Physics / Quantum chemistry

PHYSICAL REVIEW A 85, [removed]Time-dependent density-functional-theory calculation of high-order-harmonic generation of H2 Xi Chu Center for Biomolecular Structure and Dynamics, Department of Chemistry and Biochem

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Source URL: www.theochem.ru.nl

Language: English - Date: 2012-05-01 17:46:56
56Atomic physics / Molecular physics / Theoretical chemistry / Computational chemistry / High Harmonic Generation / Ionization energy / Atomic orbital / Time-dependent density functional theory / Molecular orbital / Chemistry / Physics / Quantum chemistry

PHYSICAL REVIEW A 87, [removed]Role of resonance-enhanced multiphoton excitation in high-harmonic generation of N2 : A time-dependent density-functional-theory study Xi Chu Department of Chemistry and Biochemistry

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Source URL: www.theochem.ru.nl

Language: English - Date: 2013-02-01 19:05:12
57Theoretical chemistry / Computational physics / Basis set / Hartree–Fock method / Gaussian / Density functional theory / Time-dependent density functional theory / Force field / Crystal / Chemistry / Quantum chemistry / Computational chemistry

Gaussian 09 Revision D.01 Release Notes 4 June 2013 Starred items are new or updated for this revision

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Source URL: www.gaussian.com

Language: English - Date: 2014-02-27 14:34:48
58Density functional theory / Computational chemistry / Theoretical chemistry / Atomic physics / Kohn–Sham equations / Local-density approximation / Time-dependent density functional theory / Atomic orbital / Electronic density / Chemistry / Physics / Quantum chemistry

1 http://chem.ps.uci.edu/˜kieron/dft/book/

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Source URL: dft.uci.edu

Language: English - Date: 2010-02-03 20:41:12
59Quantum mechanics / Time-dependent density functional theory / Hybrid functional / Local-density approximation / Kohn–Sham equations / Schrödinger equation / Atomic orbital / Wave function / Jellium / Physics / Chemistry / Density functional theory

Excited states from time-dependent density functional theory Peter Elliott Department of Physics and Astronomy, University of California, Irvine, CA 92697, USA

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Source URL: www.chem.uci.edu

Language: English - Date: 2007-04-07 21:13:01
60Quantum mechanics / Theoretical chemistry / Quantum chemistry / Computational chemistry / Computational physics / Local-density approximation / Hybrid functional / Time-dependent density functional theory / Electronic band structure / Chemistry / Physics / Density functional theory

Fourteen Easy Lessons in Density Functional Theory JOHN P. PERDEW, ADRIENN RUZSINSZKY

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Source URL: www.if.pwr.wroc.pl

Language: English - Date: 2011-04-19 07:20:34
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