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

Research Groups and Themes

Physical & Theoretical

Keywords

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

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10.2533/chimia.2012.174

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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",

language = "English",

volume = "66",

pages = "174--177",

journal = "Chimia",

issn = "0009-4293",

publisher = "Swiss Chemical Society",

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TY - JOUR

T1 - Excited state dynamics with quantum trajectories

AU - Curchod, Basile F E

AU - Rothlisberger, Ursula

AU - Tavernelli, Ivano

PY - 2012/4

Y1 - 2012/4

N2 - 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.

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

UR - https://www.scopus.com/pages/publications/84860782418

U2 - 10.2533/chimia.2012.174

DO - 10.2533/chimia.2012.174

M3 - Article (Academic Journal)

C2 - 22613143

AN - SCOPUS:84860782418

SN - 0009-4293

VL - 66

SP - 174

EP - 177

JO - Chimia

JF - Chimia

IS - 4

ER -

Excited state dynamics with quantum trajectories

Abstract

Research Groups and Themes

Keywords

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