Time-dependent density functional theory

Known as: TD-DFT, TDDFT 
Time-dependent density functional theory (TDDFT) is a quantum mechanical theory used in physics and chemistry to investigate the properties and… (More)
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Computational chemistryComputational physicsDensity functional theory

Papers overview

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2013
2013
Computational complexity of time-dependent density functional theory
Time-dependent density functional theory (TDDFT) is rapidly emerging as a premier method for solving dynamical many-body problems… (More)
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Highly Cited
2006
Highly Cited
2006
octopus : a tool for the application of time-dependent density functional theory
1 Institut für Theoretische Physik, Fachbereich Physik, Freie Universität Berlin, 14195 Berlin, Germany 2 European Theoretical… (More)
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2005
2005
Conserving approximations in time-dependent density functional theory
In the present work, we propose a theory for obtaining successively better approximations to the linear response functions of… (More)
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2004
2004
Long-range contribution to the exchange-correlation kernel of time-dependent density functional theory
We discuss the effects of a static long-range contribution 2a/q to the exchange-correlation kernel f xc(q) of time-dependent… (More)
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2003
2003
Resonant nonlinear polarizabilities in the time-dependent density functional theory
  • S. Tretiaka
  • 2003
The response of the density matrix to an external field is calculated in the adiabatic time-dependent density functional ~TDDFT… (More)
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2003
2003
The spin – flip approach within time-dependent density functional theory : Theory and applications to diradicals
An extension of density functional theory to situations with significant nondynamical correlation is presented. The method is… (More)
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2002
2002
Correlation in time-dependent density-functional theory
The exact time-dependent correlation energy in time-dependent density-functional theory is shown to sometimes become positive… (More)
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2002
2002
Chiroptical properties from time-dependent density functional theory . I . Circular dichroism spectra of organic molecules
We report the implementation of the computation of rotatory strengths, based on time-dependent density functional theory, within… (More)
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Highly Cited
2000
Highly Cited
2000
Molecular excitation energies from time-dependent density functional theory
The performance of various exchange-correlation functionals is evaluated in the calculation of molecular excitation energies from… (More)
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Highly Cited
1996
Highly Cited
1996
Excitation energies from time-dependent density-functional theory.
A new density-functionalapproachto calculatethe excitationspectrumof many-electronsystemsis proposed. It is shownthat the full… (More)
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