ArticlePhilosophical transactions. Series A, Mathematical, physical, and engineering sciences2022
Sampling effects in quantum mechanical/molecular mechanics trajectory surface hopping non-adiabatic dynamics.
Article in Philosophical transactions. Series A, Mathematical, physical, and engineering sciences, 2022. The graph could read no effect estimate from its abstract, so it casts no vote on the map. Cited by 12 papers.
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12 citing papers in PubMed.
- Design Principles for Next Generation of Small Organic Molecules for Photodynamics Therapy Revealed by Nonadiabatic Molecular Dynamics.Chemistry (Weinheim an der Bergstrasse, Germany) · 2026Article
- Investigating the Effects of Electron Correlation and Methylation on theJournal of chemical theory and computation · 2026Article
- An Excitation Strategy for the Initial Condition Generation for Surface Hopping Trajectories Using Electron-Only Dynamics Including Explicit Laser Pulses.Journal of chemical theory and computation · 2025Article
- Mechanistic Insights into SAM-Dependent Methyltransferases: A Review of Computational Approaches.International journal of molecular sciences · 2025Review
- Velocity Rescaling in Surface Hopping Based on Atomic Contributions to Electronic Transitions.Journal of chemical theory and computation · 2025Article
- Roadmap for Molecular Benchmarks in Nonadiabatic Dynamics.The journal of physical chemistry. A · 2025Review
- SHARC meets TEQUILA: mixed quantum-classical dynamics on a quantum computer using a hybrid quantum-classical algorithm.Chemical science · 2025Article
- Nonadiabatic Molecular Dynamics Simulations Provide Evidence for Coexistence of Planar and Nonplanar Intramolecular Charge Transfer Structures in Fluorazene.The journal of physical chemistry. A · 2024Article
- Multiconfigurational photodynamics simulations reveal the mechanism of photodecarbonylations of cyclopropenones in explicit aqueous environments.Chemical science · 2023Article
- Automatized protocol and interface to simulate QM/MM time-resolved transient absorption at TD-DFT level with COBRAMM.Journal of computational chemistry · 2022Article
- Transition Path Flight Times and Nonadiabatic Electronic Transitions.The journal of physical chemistry letters · 2022Article
- Chemistry without the Born-Oppenheimer approximation.Philosophical transactions. Series A, Mathematical, physical, and engineering sciences · 2022Article
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Abstract
The impact of different initial conditions in non-adiabatic trajectory surface hopping dynamics within a hybrid quantum mechanical/molecular mechanics scheme is investigated. The influence of a quantum sampling, based on a Wigner distribution, a fully thermal sampling, based on classical molecular dynamics, and a quantum sampled system, but thermally equilibrated with the environment, is investigated on the relaxation dynamics of solvated fulvene after light irradiation. We find that the decay from the first singlet excited state to the ground state shows high dependency on the initial condition and simulation parameters. The three sampling methods lead to different distributions of initial geometries and momenta, which then affect the fate of the excited state dynamics. We evaluated both the effect of sampling geometries and momenta, analysing how the ultrafast decay of fulvene changes accordingly. The results are expected to be of interest to decide how to initialize non-adiabatic dynamics in the presence of the environment. This article is part of the theme issue 'Chemistry without the Born-Oppenheimer approximation'.
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