(Q51549369)

6 April 2018

title

Analytical Hessian of electronic excited states in time-dependent density functional theory with Tamm-Dancoff approximation. (English)

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density functional theory

main subject

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based on heuristic

inferred from title

time-dependent density functional theory

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Jie Liu

1

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6 April 2018

WanZhen Liang

series ordinal

2

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6 April 2018

language of work or name

English

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publication date

1 July 2011

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6 April 2018

Journal of Chemical Physics

published in

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volume

135

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issue

1

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page(s)

014113

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Excitation Energies from Time-Dependent Density-Functional Theory

cites work

1 reference

Time-dependent density functional theory.

21 January 2018

1 reference

Density-Functional Theory for Time-Dependent Systems

21 January 2018

1 reference

Toward a systematic molecular orbital theory for excited states

21 January 2018

1 reference

Analytical second derivatives for excited electronic states using the single excitation configuration interaction method: theory and application to benzo[a]pyrene and chalcone

21 January 2018

1 reference

Geometries and properties of excited states in the gas phase and in solution: theory and application of a time-dependent density functional theory polarizable continuum model

21 January 2018

1 reference

A parallel implementation of the analytic nuclear gradient for time-dependent density functional theory within the Tamm–Dancoff approximation

21 January 2018

1 reference

Excited state geometry optimizations by analytical energy gradient of long-range corrected time-dependent density functional theory.

21 January 2018

1 reference

Molecular-orbital-free algorithm for the excited-state force in time-dependent density functional theory.

21 January 2018

1 reference

An efficient approach for self-consistent-field energy and energy second derivatives in the atomic-orbital basis.

21 January 2018

1 reference

Density-functional thermochemistry. III. The role of exact exchange

21 January 2018

1 reference

Arbitrary-Order Density Functional Response Theory from Automatic Differentiation.

21 January 2018

1 reference

Advances in methods and algorithms in a modern quantum chemistry program package.

21 January 2018

1 reference

Accurate spin-dependent electron liquid correlation energies for local spin density calculations: a critical analysis

21 January 2018

1 reference

Development of the Colle-Salvetti correlation-energy formula into a functional of the electron density

21 January 2018

1 reference

Erratum: “Time-dependent density functional methods for excited state properties” [J. Chem. Phys. 117, 7433 (2002)]

21 January 2018

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21 January 2018

Identifiers

DOI

10.1063/1.3605504

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6 April 2018

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6 April 2018