Time-dependent density functional theory: past, present, and future. (Q40394359)

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6 January 2020

title

Time-dependent density functional theory: past, present, and future (English)

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density functional theory

6 January 2020

main subject

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based on heuristic

inferred from title

time-dependent density functional theory

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Jan Werschnik

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6 January 2020

language of work or name

English

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publication date

1 August 2005

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Journal of Chemical Physics

6 January 2020

published in

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volume

123

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issue

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page(s)

62206

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Inhomogeneous Electron Gas

6 January 2020

cites work

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Self-Consistent Equations Including Exchange and Correlation Effects

21 January 2018

1 reference

Density-Functional Theory for Time-Dependent Systems

21 January 2018

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Time-dependent density functional theory.

21 January 2018

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Excitation Energies from Time-Dependent Density-Functional Theory

21 January 2018

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Excitations in time-dependent density-functional theory.

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Describing static correlation in bond dissociation by Kohn-Sham density functional theory

21 January 2018

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Synthesis, characterization, and photochemical and computational investigations of Ru(II) heterocyclic complexes containing 2,6-dimethylphenylisocyanide (CNx) ligand.

21 January 2018

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Contrasting linear and quadratic nonlinear optical behavior of dipolar pyridinium chromophores with 4-(dimethylamino)phenyl or ruthenium(II) ammine electron donor groups

21 January 2018

1 reference

Time-Dependent Density Functional Theory Calculations of Ligand K Edge and Metal L Edge X-ray Absorption of a Series of Oxomolybdenum Complexes

21 January 2018

1 reference

Failure of time-dependent density functional theory for long-range charge-transfer excited states: the zincbacteriochlorin-bacteriochlorin and bacteriochlorophyll-spheroidene complexes

21 January 2018

1 reference

Photoinduced intramolecular charge transfer in 4-(dimethyl)aminobenzonitrile--a theoretical perspective

21 January 2018

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Quantum and thermal fluctuation effects on the photoabsorption spectra of clusters

21 January 2018

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Calculation of the optical spectrum of the Ti8C12 and V8C12 Met-Cars

21 January 2018

1 reference

Density functional calculation of the electronic absorption spectrum of Cu+ and Ag+ aqua ions.

21 January 2018

1 reference

Determination of absolute configuration using concerted ab Initio DFT calculations of electronic circular dichroism and optical rotation: bicyclo[3.3.1]nonane diones

21 January 2018

1 reference

Calculation of the A term of magnetic circular dichroism based on time dependent-density functional theory I. Formulation and implementation

21 January 2018

1 reference

One-pot synthesis of helical aromatics: stereoselectivity, stability against racemization, and assignment of absolute configuration assisted by experimental and theoretical circular dichroism

21 January 2018

1 reference

Long-range contribution to the exchange-correlation kernel of time-dependent density functional theory

21 January 2018

1 reference

Electronic and structural effects on the nonlinear optical behavior in push-pull TTF/tricarbonyl chromiun arene complexes

21 January 2018

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Prescription for the design and selection of density functional approximations: more constraint satisfaction with fewer fits

21 January 2018

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Density functional theory of the electrical conductivity of molecular devices

21 January 2018

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Memory in time-dependent density functional theory.

21 January 2018

1 reference

A new mixing of Hartree–Fock and local density‐functional theories

21 January 2018

1 reference

Time-Dependent Density-Functional Approach for Biological Chromophores: The Case of the Green Fluorescent Protein

21 January 2018

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octopus: a first-principles tool for excited electron–ion dynamics

21 January 2018

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Density-Functional Theory for Fractional Particle Number: Derivative Discontinuities of the Energy

21 January 2018

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Double excitations within time-dependent density functional theory linear response

21 January 2018

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Electronic excitations: density-functional versus many-body Green’s-function approaches

21 January 2018

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Parameter-free calculation of response functions in time-dependent density-functional theory.

21 January 2018

1 reference

Bound Excitons in Time-Dependent Density-Functional Theory: Optical and Energy-Loss Spectra

21 January 2018

1 reference

New Method for Calculating the One-Particle Green's Function with Application to the Electron-Gas Problem

21 January 2018

1 reference

Density-functional method for nonequilibrium electron transport

21 January 2018

1 reference

Time-dependent density functional theory applied to nonsequential multiple ionization of Ne at 800 nm.

21 January 2018

1 reference

Time-dependent electron localization function

21 January 2018

1 reference

Time-dependent electron localization functions for coupled nuclear-electronic motion

21 January 2018

1 reference

Time-Dependent Optimized Effective Potential

21 January 2018

1 reference

Multicomponent Density-Functional Theory for Electrons and Nuclei

21 January 2018

1 reference

Time-dependent variational approach to molecules in strong laser fields

21 January 2018

1 reference

Adiabatic time-dependent density functional methods for excited state properties

21 January 2018

1 reference

Molecular tests of the random phase approximation to the exchange-correlation energy functional

21 January 2018

1 reference

21 January 2018

Identifiers

DOI

10.1063/1.1904586

1 reference

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6 January 2020

1 reference

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