ArticleJournal of chemical theory and computation2023
What Controls the Quality of Photodynamical Simulations? Electronic Structure Versus Nonadiabatic Algorithm.
Article in Journal of chemical theory and computation, 2023. The graph could read no effect estimate from its abstract, so it casts no vote on the map. Cited by 15 papers.
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Who cites it
15 citing papers in PubMed.
- Pre-seeding diabatic anchors for reproducible direct-dynamics quantum photodissociation: an 8-state full-dimensional DD-vMCG study of CHPhysical chemistry chemical physics : PCCP · 2026Article
- Nonadiabatic Excited-State Dynamics with Quantum Monte Carlo-Trained Machine Learning: Azomethane as a Stringent Test.Journal of chemical theory and computation · 2026Article
- Limitations of MRSF-TDDFT for Applications in Photochemistry.The journal of physical chemistry letters · 2026Article
- The Importance of Going beyond the Independent Atom Model When Predicting UED Signals from Simulations.Journal of chemical theory and computation · 2026Article
- Freeze-and-Release Direct Optimization Method for Variational Calculations of Excited Electronic States.Journal of chemical theory and computation · 2026Article
- Machine learning for nonadiabatic molecular dynamics: best practices and recent progress.Chemical science · 2025Review
- Roadmap for Molecular Benchmarks in Nonadiabatic Dynamics.The journal of physical chemistry. A · 2025Review
- Generalized Velocity Sampling at a Transition State and Nonadiabatic Dynamics of Four-Membered Heterocyclic Peroxides.The journal of physical chemistry letters · 2025Article
- Spin-Orbit Coupling and Admixture Coefficients in SA-CASSCF and MS-CASPT2, and Triplet Excitation Yield Simulated via Trajectory Surface Hopping and Calibrated SA-CASSCF in 1,2-Dioxetane Derivatives.The journal of physical chemistry. A · 2025Article
- The Quantum Information Science Challenge for Chemistry.The journal of physical chemistry letters · 2025Review
- Photoisomerization Dynamics of Azo-Escitalopram Using Surface Hopping and a Semiempirical Method.The journal of physical chemistry. B · 2025Article
- Sensitivity Analysis in Photodynamics: How Does the Electronic Structure ControlJournal of chemical theory and computation · 2024Article
- Modeling Photodissociation: Quantum Dynamics Simulations of Methanol.The journal of physical chemistry. A · 2024Article
- Perspective on Theoretical and Experimental Advances in Atmospheric Photochemistry.The journal of physical chemistry. A · 2024Review
- Simulating Attochemistry: Which Dynamics Method to Use?The journal of physical chemistry letters · 2024Article
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Authors and funding
2 authors.
Funding
No grant is acknowledged in the PubMed record.
Abstract
The field of nonadiabatic dynamics has matured over the last decade with a range of algorithms and electronic structure methods available at the moment. While the community currently focuses more on developing and benchmarking new nonadiabatic dynamics algorithms, the underlying electronic structure controls the outcome of nonadiabatic simulations. Yet, the electronic-structure sensitivity analysis is typically neglected. In this work, we present a sensitivity analysis of the nonadiabatic dynamics of cyclopropanone to electronic structure methods and nonadiabatic dynamics algorithms. In particular, we compare wave function-based CASSCF, FOMO-CASCI, MS- and XMS-CASPT2, density-functional REKS, and semiempirical MRCI-OM3 electronic structure methods with the Landau-Zener surface hopping, fewest switches surface hopping, and
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