Excited State Dynamics with Quantum Trajectories

Authors

  • Basile F. E. Curchod SCS-Metrohm Foundation Award for best oral presentation, EPFL SB ISIC LCBC BCH 4107 (Bâtiment de chimie UNIL), CH-1015 Lausanne, Switzerland
  • Ursula Rothlisberger EPFL SB ISIC LCBC BCH 4107 (Bâtiment de chimie UNIL), CH-1015 Lausanne, Switzerland
  • Ivano Tavernelli EPFL SB ISIC LCBC BCH 4107 (Bâtiment de chimie UNIL), CH-1015 Lausanne, Switzerland. ivano.tavernelli@epfl.ch

DOI:

https://doi.org/10.2533/chimia.2012.174

Keywords:

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

Abstract

Nuclear quantum dynamics beyond the Born-Oppenheimer approximation is performed using quantum trajectories. Withintheadiabaticrepresentationoftheelectronicstates, NABDY(NonAdiabaticBohmianDYnamics) 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.
CHIMIA Vol. 66 No. 4 (2012): Laureates: Awards and Honors, SCS Fall Meeting

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Published

2012-04-25

Issue

Vol. 66 No. 4 (2012): Laureates: Awards and Honors, SCS Fall Meeting 2011

Section

Scientific Articles

License

Copyright (c) 2012 Swiss Chemical Society

Creative Commons License

This work is licensed under a Creative Commons Attribution-NonCommercial 4.0 International License.

How to Cite

[1]
B. F. E. Curchod, U. Rothlisberger, I. Tavernelli, Chimia 2012, 66, 174, DOI: 10.2533/chimia.2012.174.