ArticleJournal of computational chemistry2021
PyUNIxMD: A Python-based excited state molecular dynamics package.
Article in Journal of computational chemistry, 2021. The graph could read no effect estimate from its abstract, so it casts no vote on the map. Cited by 13 papers.
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13 citing papers in PubMed.
- Paradoxical Suppression of Exciton Diffusion by Long-Range Interactions: A Large-Scale Nonadiabatic Dynamics Study.Precision chemistry · 2026Article
- Rotor-stator repulsion and medium-induced dephasing enhance and equalise the quantum efficiency of a fluorinated photon-only rotary motor.Nature communications · 2026Article
- Orbital-Based Correlated Electron-Nuclear Dynamics for Extended Systems with Exact Factorization.Journal of chemical theory and computation · 2025Article
- Perspective: Vibronic Coupling Potentials for Trajectory-Based Excited-State Dynamics.Journal of chemical theory and computation · 2025Review
- Roadmap for Molecular Benchmarks in Nonadiabatic Dynamics.The journal of physical chemistry. A · 2025Review
- Dynamics of a light-driven molecular rotary motor in an optical cavity.Nature communications · 2025Article
- Theoretical Advances in Polariton Chemistry and Molecular Cavity Quantum Electrodynamics.Chemical reviews · 2023Review
- Martini 3 Coarse-Grained Model for Second-Generation Unidirectional Molecular Motors and Switches.Journal of chemical theory and computation · 2023Article
- Newton-X Platform: New Software Developments for Surface Hopping and Nuclear Ensembles.Journal of chemical theory and computation · 2022Article
- Exact Factorization Adventures: A Promising Approach for Non-Bound States.Molecules (Basel, Switzerland) · 2022Article
- Coupled- and Independent-Trajectory Approaches Based on the Exact Factorization Using the PyUNIxMD Package.Topics in current chemistry (Cham) · 2022Review
- PyUNIxMD: A Python-based excited state molecular dynamics package.Journal of computational chemistry · 2021Article
- Study of the Decoherence Correction Derived from the Exact Factorization Approach for Nonadiabatic Dynamics.Journal of chemical theory and computation · 2021Article
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Authors and funding
6 authors.
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Abstract
Theoretical/computational description of excited state molecular dynamics is nowadays a crucial tool for understanding light-matter interactions in many materials. Here we present an open-source Python-based nonadiabatic molecular dynamics program package, namely PyUNIxMD, to deal with mixed quantum-classical dynamics for correlated electron-nuclear propagation. The PyUNIxMD provides many interfaces for quantum chemical calculation methods with commercial and noncommercial ab initio and semiempirical quantum chemistry programs. In addition, the PyUNIxMD offers many nonadiabatic molecular dynamics algorithms such as fewest-switch surface hopping and its derivatives as well as decoherence-induced surface hopping based on the exact factorization (DISH-XF) and coupled-trajectory mixed quantum-classical dynamics (CTMQC) for general purposes. Detailed structures and flows of PyUNIxMD are explained for the further implementations by developers. We perform a nonadiabatic molecular dynamics simulation for a molecular motor system as a simple demonstration.
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