On the importance of initial conditions for excited-state dynamics-Reference-Cited by-同舟云学术

On the importance of initial conditions for excited-state dynamics

Published:2018 Issue: Volume:212 Page:307-330
ISSN:1359-6640
Container-title:Faraday Discussions
language:en
Short-container-title:Faraday Discuss.

Author:

Suchan Jiří¹²³⁴,Hollas Daniel¹²³⁴^ORCID,Curchod Basile F. E.⁵⁶⁷⁸^ORCID,Slavíček Petr¹²³⁴^ORCID

Affiliation:

1. Department of Physical Chemistry

2. University of Chemistry and Technology, Prague

3. 16628 Prague

4. Czech Republic

5. Department of Chemistry

6. Durham University

7. Durham DH1 3LE

8. UK

Abstract

The vast majority of ab initio excited-state simulations are performed within semiclassical, trajectory-based approaches. Apart from the underlying electronic-structure theory, the reliability of the simulations is controlled by a selection of initial conditions for the classical trajectories. We discuss appropriate choices of initial conditions for simulations of different experimental arrangements: dynamics initiated by continuum-wave (CW) laser fields or triggered by ultrashort laser pulses.

Funder

Grantová Agentura České Republiky

Publisher

Royal Society of Chemistry (RSC)

Subject

Physical and Theoretical Chemistry

Link

http://pubs.rsc.org/en/content/articlepdf/2018/FD/C8FD00088C

Reference98 articles.

1. Electronically excited states and photodynamics: a continuing challenge

2. Progress and Challenges in the Calculation of Electronic Excited States

3. GPU-Accelerated State-Averaged Complete Active Space Self-Consistent Field Interfaced with Ab Initio Multiple Spawning Unravels the Photodynamics of Provitamin D3

4. Nonadiabatic nuclear dynamics of the ammonia cation studied by surface hopping classical trajectory calculations

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