Fast and accurate nonadiabatic molecular dynamics enabled through variational interpolation of correlated electron wavefunctions-Reference-Cited by-同舟云学术

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Fast and accurate nonadiabatic molecular dynamics enabled through variational interpolation of correlated electron wavefunctions

Published:2024 Issue: Volume: Page:
ISSN:1359-6640
Container-title:Faraday Discussions
language:en
Short-container-title:Faraday Discuss.

Author:

Atalar Kemal¹^ORCID,Rath Yannic¹²^ORCID,Crespo-Otero Rachel³^ORCID,Booth George H.¹

Affiliation:

1. Department of Physics and Thomas Young Centre, King’s College London, Strand, London, WC2R 2LS, UK

2. National Physical Laboratory, Teddington, TW11 0LW, UK

3. Department of Chemistry University College London, 2020 Gordon St., London, WC1H 0AJ, UK

Abstract

Efficient multi-state interpolation of many-body wavefunctions enables rigorous nonadiabatic molecular dynamics with analytical forces and nonadiabatic coupling vectors.

Funder

Engineering and Physical Sciences Research Council

Air Force Office of Scientific Research

Publisher

Royal Society of Chemistry (RSC)

Link

http://pubs.rsc.org/en/content/articlepdf/2024/FD/D4FD00062E

Reference96 articles.

1. Ab Initio Nonadiabatic Quantum Molecular Dynamics

2. Recent Advances and Perspectives on Nonadiabatic Mixed Quantum–Classical Dynamics

3. Non-adiabatic Excited-State Molecular Dynamics: Theory and Applications for Modeling Photophysics in Extended Molecular Materials

4. Electronic Structure Methods for the Description of Nonadiabatic Effects and Conical Intersections

5. Nonadiabatic Events and Conical Intersections

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