Excited state dynamics with quantum trajectories

Basile F E Curchod; Ursula Rothlisberger; Ivano Tavernelli

doi:10.2533/chimia.2012.174

Excited state dynamics with quantum trajectories

Basile F E Curchod, Ursula Rothlisberger, Ivano Tavernelli^*

^*Corresponding author for this work

School of Chemistry

Research output: Contribution to journal › Article (Academic Journal) › peer-review

6 Citations (Scopus)

Abstract

Nuclear quantum dynamics beyond the Born-Oppenheimer approximation is performed using quantum trajectories. Within the adiabatic representation of the electronic states, NABDY (NonAdiabatic Bohmian DYnamics) is used in combination with DFT and LR-TDDFT to perform on-the-fly nonadiabatic quantum dynamics. Simple numerical test systems and current limitations of the method are discussed.

Original language	English
Pages (from-to)	174-177
Number of pages	4
Journal	Chimia
Volume	66
Issue number	4
DOIs	https://doi.org/10.2533/chimia.2012.174
Publication status	Published - Apr 2012

Keywords

Born-Oppenheimer approximation
Linear-response time-dependent density functional theory
Nonadiabatic dynamics
Quantum trajectories

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title = "Excited state dynamics with quantum trajectories",

abstract = "Nuclear quantum dynamics beyond the Born-Oppenheimer approximation is performed using quantum trajectories. Within the adiabatic representation of the electronic states, NABDY (NonAdiabatic Bohmian DYnamics) is used in combination with DFT and LR-TDDFT to perform on-the-fly nonadiabatic quantum dynamics. Simple numerical test systems and current limitations of the method are discussed.",

keywords = "Born-Oppenheimer approximation, Linear-response time-dependent density functional theory, Nonadiabatic dynamics, Quantum trajectories",

author = "Curchod, {Basile F E} and Ursula Rothlisberger and Ivano Tavernelli",

year = "2012",

month = apr,

doi = "10.2533/chimia.2012.174",

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AU - Rothlisberger, Ursula

AU - Tavernelli, Ivano

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AB - Nuclear quantum dynamics beyond the Born-Oppenheimer approximation is performed using quantum trajectories. Within the adiabatic representation of the electronic states, NABDY (NonAdiabatic Bohmian DYnamics) is used in combination with DFT and LR-TDDFT to perform on-the-fly nonadiabatic quantum dynamics. Simple numerical test systems and current limitations of the method are discussed.

KW - Born-Oppenheimer approximation

KW - Linear-response time-dependent density functional theory

KW - Nonadiabatic dynamics

KW - Quantum trajectories

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VL - 66

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ER -

Excited state dynamics with quantum trajectories

Abstract

Keywords

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