Regarding the validity of the time-dependent Kohn-Sham approach for electron-nuclear dynamics via trajectory surface hopping. (Q51612611)

8 April 2018

title

Regarding the validity of the time-dependent Kohn-Sham approach for electron-nuclear dynamics via trajectory surface hopping. (English)

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8 April 2018

author name string

Sean A Fischer

1

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8 April 2018

Bradley F Habenicht

2

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8 April 2018

Angeline B Madrid

3

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8 April 2018

Walter R Duncan

4

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8 April 2018

Oleg V Prezhdo

5

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8 April 2018

language of work or name

English

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publication date

1 January 2011

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8 April 2018

Journal of Chemical Physics

published in

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8 April 2018

volume

134

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8 April 2018

issue

2

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8 April 2018

page(s)

024102

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8 April 2018

1 reference

Breaking the phonon bottleneck in PbSe and CdSe quantum dots: time-domain density functional theory of charge carrier relaxation

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1 reference

Trajectory surface hopping in the time-dependent Kohn-Sham approach for electron-nuclear dynamics.

21 January 2018

1 reference

Trajectory surface hopping within linear response time-dependent density-functional theory.

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Mixed time-dependent density-functional theory/classical trajectory surface hopping study of oxirane photochemistry.

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1 reference

Time-dependent density functional theory.

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Nonadiabatic coupling vectors within linear response time-dependent density functional theory.

21 January 2018

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First-order nonadiabatic couplings from time-dependent hybrid density functional response theory: Consistent formalism, implementation, and performance.

21 January 2018

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Real-time linear response for time-dependent density-functional theory.

21 January 2018

1 reference

Quantum Drude friction for time-dependent density functional theory.

21 January 2018

1 reference

Real-time, local basis-set implementation of time-dependent density functional theory for excited state dynamics simulations.

21 January 2018

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Efficient iterative schemes for ab initio total-energy calculations using a plane-wave basis set

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Generalized Gradient Approximation Made Simple

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Ultrafast electron transfer at the molecule-semiconductor nanoparticle interface

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Theoretical studies of photoinduced electron transfer in dye-sensitized TiO2.

21 January 2018

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A low-cost, high-efficiency solar cell based on dye-sensitized colloidal TiO2 films

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Ultrafast photoinduced processes in alizarin-sensitized metal oxide mesoporous films

21 January 2018

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Ab initio nonadiabatic molecular dynamics of the ultrafast electron injection across the alizarin-TiO2 interface

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

Electronic structure and spectra of catechol and alizarin in the gas phase and attached to titanium.

21 January 2018

1 reference

PbSe nanocrystal solids for n- and p-channel thin film field-effect transistors.

21 January 2018

1 reference

Nondestructive optical measurements of a single electron spin in a quantum dot.

21 January 2018

1 reference

Excitations in time-dependent density-functional theory.

21 January 2018

1 reference

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

21 January 2018

1 reference

Ab initio Ehrenfest dynamics.

21 January 2018

1 reference

Efficient formalism for large-scale ab initio molecular dynamics based on time-dependent density functional theory.

21 January 2018

1 reference

Dynamical Simulation of Photoinduced Electron Transfer Reactions in Dye−Semiconductor Systems with Different Anchor Groups

21 January 2018

1 reference

21 January 2018

Identifiers

DOI

10.1063/1.3526297

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8 April 2018

release_5mhve5lqmfdhbdkhdabppowk3y

Fatcat ID

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Fatcat

https://api.fatcat.wiki/v0/release/5mhve5lqmfdhbdkhdabppowk3y

mapped directly with Wikidata item

24 November 2022

based on heuristic

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8 April 2018