Roadmap for Molecular Benchmarks in Nonadiabatic Dynamics

2025/02/20 by Léon E. Cigrang, Léon L. E. Cigrang, Basile F. E. Curchod +90 · 2 voices · 36 citations
Chemistry · Engineering · Mathematics · Physics and Astronomy · #Advanced Chemical Physics Studies #Artificial intelligence #Benchmark (surveying) #Chemistry #Computational chemistry #Computer science #Engineering #Field (mathematics) #Mathematics #Molecular dynamics #Obstacle #Perspective (graphical) #Photochemistry and Electron Transfer Studies #Physics #Quantum mechanics #Set (abstract data type) #Spectroscopy and Quantum Chemical Studies #Systems engineering #Task (project management) #Work (physics)

paper · pdf · open access · doi:10.1021/acs.jpca.5c02171

published in The Journal of Physical Chemistry A 129(31), 7023-7050 (American Chemical Society)

openalex publication_date 2025/07/15 · openalex created_date 2025/10/10 · openalex updated_date 2026/08/06

Abstract

, 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.

Citations

• Zur Quantentheorie der Molekeln
• Modeling absorption spectra of molecules in solution
• Simulation of Excitation by Sunlight in Mixed Quantum-Classical Dynamics
• Understanding and Controlling Intersystem Crossing in Molecules
• A tensor network view of multilayer multiconfiguration time-dependent Hartree methods
• ULaMDyn: enhancing excited-state dynamics analysis through streamlined unsupervised learning
• Nonadiabatic molecular dynamics

Cited by

• Negative Marginal Densities in Mixed Quantum-Classical Liouville Dynamics
• A Vibronic Coupling Model to Study the Nonadiabatic Dynamics of Polyenes
• Analytical Nuclear Gradients for the Multiconfigurational Self-Consistent Field Method Coupled with the Polarizable Fluctuating Charges Model
• Perspective: Vibronic Coupling Potentials for Trajectory-Based Excited-State Dynamics
• Biomimetic engineering spin relaxation in flavin radical pairs for singlet–triplet qubits (Review Article)
• Efficient quantum simulation of non-adiabatic molecular dynamics with precise electronic structure
• Quantum Dynamics Predicts Coherent Oscillatory Behavior in the Early-times of a Photoisomerization Reaction

Discussions

• The #CompChem community is starting a discussion on how to build benchmarks to assess nonadiabatic dynamics. You can also contribute. 🧪 Know more about this initiative here: arxiv.org/abs/2502.14569 [bsky, 19 points, 1 comments]
• 💻 Call for the Nonadiabatic Molecular Dynamics community! We're working toward molecular benchmarks to navigate method selection. Our Roadmap is now on ArXiv, and we welcome your feedback! 📄 Read: [bsky, 3 points, 0 comments]

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