(Q56989711)

English

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

scholarly article by Fenglai Liu published in October 2010

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scholarly article

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

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molecular biology

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condensed matter physics

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density functional theory

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based on heuristic

inferred from title

time-dependent density functional theory

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based on heuristic

inferred from title

object named as

Yihan Shao

3

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object named as

Chao-Ping Hsu

4

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Benjamin L. Miller

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ORCID Public Data File 2021

Martin Head-Gordon

6

object named as

Martin Head-Gordon

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author name string

Fenglai Liu

1

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Zhengting Gan

2

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Andreas Dreuw

5

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Benjamin T. Miller

7

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Bernard R. Brooks

8

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Jian-Guo Yu

9

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Thomas R. Furlani

10

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Jing Kong

11

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publication date

10 October 2010

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Molecular Physics

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108

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19-20

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2791-2800

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Density-Functional Theory for Time-Dependent Systems

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https://api.crossref.org/works/10.1080%2F00268976.2010.526642

21 January 2018

Time-dependent density functional theory.

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https://api.crossref.org/works/10.1080%2F00268976.2010.526642

21 January 2018

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

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https://api.crossref.org/works/10.1080%2F00268976.2010.526642

21 January 2018

Single-reference ab initio methods for the calculation of excited states of large molecules

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https://api.crossref.org/works/10.1080%2F00268976.2010.526642

21 January 2018

Toward a systematic molecular orbital theory for excited states

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https://api.crossref.org/works/10.1080%2F00268976.2010.526642

21 January 2018

Benchmarks for electronically excited states: CASPT2, CC2, CCSD, and CC3

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https://api.crossref.org/works/10.1080%2F00268976.2010.526642

21 January 2018

Benchmarks for electronically excited states: Time-dependent density functional theory and density functional theory based multireference configuration interaction

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https://api.crossref.org/works/10.1080%2F00268976.2010.526642

21 January 2018

Double excitations within time-dependent density functional theory linear response

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https://api.crossref.org/works/10.1080%2F00268976.2010.526642

21 January 2018

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

1 reference

https://api.crossref.org/works/10.1080%2F00268976.2010.526642

21 January 2018

Systematic optimization of long-range corrected hybrid density functionals

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https://api.crossref.org/works/10.1080%2F00268976.2010.526642

21 January 2018

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

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https://api.crossref.org/works/10.1080%2F00268976.2010.526642

21 January 2018

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

1 reference

https://api.crossref.org/works/10.1080%2F00268976.2010.526642

21 January 2018

Performance of quasi-degenerate scaled opposite spin perturbation corrections to single excitation configuration interaction for excited state structures and excitation energies with application to the Stokes shift of 9-methyl-9,10-dihydro-9-silaphe

1 reference

https://api.crossref.org/works/10.1080%2F00268976.2010.526642

21 January 2018

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

1 reference

https://api.crossref.org/works/10.1080%2F00268976.2010.526642

21 January 2018

Adiabatic time-dependent density functional methods for excited state properties

1 reference

https://api.crossref.org/works/10.1080%2F00268976.2010.526642

21 January 2018

Identifiers

10.1080/00268976.2010.526642

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