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Roadmap for Molecular Benchmarks in Nonadiabatic Dynamics.

Léon L E Cigrang1, Basile F E Curchod2, Rebecca A Ingle1

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|July 15, 2025
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Summary
This summary is machine-generated.

Developing standardized molecular benchmarks for nonadiabatic molecular dynamics is crucial for advancing simulations of light-excited molecules. This perspective outlines challenges and proposes a roadmap for creating common benchmarks.

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Area of Science:

  • Computational Chemistry
  • Theoretical Chemistry
  • Molecular Dynamics

Background:

  • Simulating light-induced molecular processes necessitates nonadiabatic molecular dynamics (NAMD).
  • Selecting appropriate theoretical methods for specific photophysical or photochemical problems is challenging due to a lack of systematic comparisons.
  • The absence of standardized molecular benchmarks hinders progress in NAMD.

Purpose of the Study:

  • To identify key challenges in establishing molecular benchmarks for NAMD.
  • To propose a roadmap for developing a community-driven, standardized set of molecular benchmarks.
  • To address the need for rigorous testing and method comparison in NAMD.

Main Methods:

  • The study is based on discussions and findings from the CECAM workshop 'Standardizing Nonadiabatic Dynamics: Towards Common Benchmarks'.
  • It involves outlining essential components for NAMD simulations.
  • Preliminary observations and a proposed roadmap are presented.

Main Results:

  • Key challenges in defining NAMD molecular benchmarks were identified.
  • Essential simulation components for NAMD were preliminarily observed.
  • A roadmap towards establishing standardized molecular benchmarks was proposed.

Conclusions:

  • Standardized molecular benchmarks are essential for the advancement of nonadiabatic molecular dynamics.
  • A collaborative, community-driven approach is needed to create and validate these benchmarks.
  • The proposed roadmap offers a path towards achieving this goal.