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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… Expand
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Broader (3)

Computational chemistryComputational physicsDensity functional theory

Papers overview

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Highly Cited
2012
Highly Cited
2012
Fundamentals of time-dependent density functional theory
Part I Theory and Experiment - Why We Need TDDFT.- Part II Basic Theory.- PartIII Advanced Concepts.- Part IV Real-Time Dynamics… Expand
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Highly Cited
2007
Highly Cited
2007
Excited states from time-dependent density functional theory
Time-dependent density functional theory (TDDFT) is presently enjoying enormous popularity in quantum chemistry, as a useful tool… Expand
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Review
2007
Review
2007
Time-dependent density-functional theory for extended systems
For the calculation of neutral excitations, time-dependent density functional theory (TDDFT) is an exact reformulation of the… Expand
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Highly Cited
2005
Highly Cited
2005
Exciton sizes of conducting polymers predicted by time-dependent density functional theory
The electronic structure and size scaling of spectroscopic observables in conjugated polymers are investigated using time… Expand
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Highly Cited
2004
Highly Cited
2004
Long-range contribution to the exchange-correlation kernel of time-dependent density functional theory
of time-dependent density functional theory. We show that the optical absorption spectrum of solids exhibiting a strong continuum… Expand
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2004
2004
Optical Properties of Nanostructures from Time-Dependent Density Functional Theory
Alberto Castro,1 Miguel A. L. Marques,2 Julio A. Alonso,3 and Angel Rubio4 1Departamento de Física Teórica, Universidad de… Expand
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Highly Cited
2003
Highly Cited
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… Expand
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Highly Cited
2003
Highly Cited
2003
4. Time-Dependent Density Functional Theory
 
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Highly Cited
2002
Highly Cited
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… Expand
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Highly Cited
1998
Highly Cited
1998
Calculating frequency-dependent hyperpolarizabilities using time-dependent density functional theory
An accurate determination of frequency-dependent molecular hyperpolarizabilities is at the same time of possible technological… Expand
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