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review article

Roadmap for Molecular Benchmarks in Nonadiabatic Dynamics

Cigrang, LeonL. E.
•
Curchod, Basile F. E.
•
Ingle, Rebecca A.
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July 15, 2025
Journal Of Physical Chemistry A

Simulating the coupled electronic and nuclear response of a molecule to light excitation requires the application of nonadiabatic molecular dynamics. However, when faced with a specific photophysical or photochemical problem, selecting the most suitable theoretical approach from the wide array of available techniques is not a trivial task. The challenge is further complicated by the lack of systematic method comparisons and rigorous testing on realistic molecular systems. This absence of comprehensive molecular benchmarks remains a major obstacle to advances within the field of nonadiabatic molecular dynamics. A CECAM workshop, Standardizing Nonadiabatic Dynamics: Towards Common Benchmarks, was held in May 2024 to address this issue. This Perspective highlights the key challenges identified during the workshop in defining molecular benchmarks for nonadiabatic dynamics. Specifically, this work outlines some preliminary observations on essential components needed for simulations and proposes a roadmap aiming to establish, as an ultimate goal, a community-driven, standardized molecular benchmark set.

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Type
review article
DOI
10.1021/acs.jpca.5c02171
Web of Science ID

WOS:001529526800001

PubMed ID

40663750

Author(s)
Cigrang, LeonL. E.

University of London

Curchod, Basile F. E.

University of Bristol

Ingle, Rebecca A.

University of London

Kelly, Aaron

Max Planck Society

Mannouch, Jonathan R.

Max Planck Society

Accomasso, Davide

University of Bologna

Alijah, Alexander

Universite de Reims Champagne-Ardenne

Barbatti, Mario

Institut Universitaire de France

Chebbi, Wiem

Universite de Tunis-El-Manar

Doslic, Nadja
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Date Issued

2025-07-15

Publisher

AMER CHEMICAL SOC

Published in
Journal Of Physical Chemistry A
Article Number

acs.jpca.5c02171

Subjects

DENSITY-FUNCTIONAL THEORY

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SURFACE HOPPING DYNAMICS

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INITIAL-VALUE REPRESENTATION

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X-RAY-SCATTERING

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EXCITED-STATES

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DOUBLE-EXCITATIONS

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COUPLED-CLUSTER

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PROTON-TRANSFER

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TIME EVOLUTION

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PHOTODISSOCIATION DYNAMICS

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Science & Technology

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Physical Sciences

Editorial or Peer reviewed

REVIEWED

Written at

EPFL

EPFL units
LCPT  
FunderFunding(s)Grant NumberGrant URL

Centre Europeen de Calcul Atomique et Moleculaire (CECAM)

UK Research & Innovation (UKRI)

EP/V026690/1;EP/X026973/1;EP/Y01930X/1

European Research Council (ERC)

803718

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Available on Infoscience
July 29, 2025
Use this identifier to reference this record
https://infoscience.epfl.ch/handle/20.500.14299/252676
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