ArticleAccounts of chemical research2021
Surface Hopping Dynamics on Vibronic Coupling Models.
Article in Accounts of chemical research, 2021. The graph could read no effect estimate from its abstract, so it casts no vote on the map. Cited by 27 papers.
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Who cites it
27 citing papers in PubMed.
- How Structural Subtleties Modulate Excited-State Lifetimes in Cyclometalated Cobalt(III) Complexes: Nonadiabatic Molecular Dynamics Study.Journal of computational chemistry · 2026Article
- Design Principles for Next Generation of Small Organic Molecules for Photodynamics Therapy Revealed by Nonadiabatic Molecular Dynamics.Chemistry (Weinheim an der Bergstrasse, Germany) · 2026Article
- A Vibronic Coupling Model to Study the Nonadiabatic Dynamics of Polyenes.The journal of physical chemistry. A · 2026Article
- Critical Assessment of Curvature-Driven Surface Hopping Algorithms.Journal of chemical theory and computation · 2025Article
- Perspective: Vibronic Coupling Potentials for Trajectory-Based Excited-State Dynamics.Journal of chemical theory and computation · 2025Review
- Efficient, Hierarchical, and Object-Oriented Electronic Structure Interfaces for Direct Nonadiabatic Dynamics Simulations.Journal of chemical theory and computation · 2025Article
- 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
- Excited-state nonadiabatic dynamics in explicit solvent using machine learned interatomic potentials.Digital discovery · 2025Article
- Parametrization of Linear Vibronic Coupling Models for Degenerate Electronic States.The journal of physical chemistry. A · 2025Article
- Simulation of Ultrafast Excited-State Dynamics in Fe(II) Complexes: Assessment of Electronic Structure Descriptions.Journal of chemical theory and computation · 2025Article
- Resolving Photoinduced Femtosecond Three-Dimensional Solute-Solvent Dynamics through Surface Hopping Simulations.Journal of chemical theory and computation · 2024Article
- Seeking a quantum advantage with trapped-ion quantum simulations of condensed-phase chemical dynamics.Nature reviews. Chemistry · 2024Review
- A Portrait of the Chromophore as a Young System-Quantum-Derived Force Field Unraveling Solvent Reorganization upon Optical Excitation of Cyclocurcumin Derivatives.Molecules (Basel, Switzerland) · 2024Article
- Bifurcation of Excited-State Population Leads to Anti-Kasha Luminescence in a Disulfide-Decorated Organometallic Rhenium Photosensitizer.Journal of the American Chemical Society · 2024Article
- Spin-Vibronic Intersystem Crossing and Molecular Packing Effects in Heavy Atom Free Organic Phosphor.Journal of chemical theory and computation · 2024Article
- Spin-Vibronic Dynamics in Open-Shell Systems beyond the Spin Hamiltonian Formalism.Journal of chemical theory and computation · 2024Article
- The OpenMolcasJournal of chemical theory and computation · 2023Article
- LVC/MM: A Hybrid Linear Vibronic Coupling/Molecular Mechanics Model with Distributed Multipole-Based Electrostatic Embedding for Highly Efficient Surface Hopping Dynamics in Solution.Journal of chemical theory and computation · 2023Article
- Spin-phonon coupling and magnetic relaxation in single-molecule magnets.Chemical Society reviews · 2023Review
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5 authors.
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Abstract
The simulation of photoinduced non-adiabatic dynamics is of great relevance in many scientific disciplines, ranging from physics and materials science to chemistry and biology. Upon light irradiation, different relaxation processes take place in which electronic and nuclear motion are intimately coupled. These are best described by the time-dependent molecular Schrödinger equation, but its solution poses fundamental practical challenges to contemporary theoretical chemistry. Two widely used and complementary approaches to this problem are multiconfigurational time-dependent Hartree (MCTDH) and trajectory surface hopping (SH). MCTDH is an accurate fully quantum-mechanical technique but often is feasible only in reduced dimensionality, in combination with approximate vibronic coupling (VC) Hamiltonians, or both (i.e., reduced-dimensional VC potentials). In contrast, SH is a quantum-classical technique that neglects most nuclear quantum effects but allows nuclear dynamics in full dimensionality by calculating potential energy surfaces on the fly. If nuclear quantum effects do not play a central role and a linear VC (LVC) Hamiltonian is appropriate-e.g., for stiff molecules that generally keep their conformation in the excited state-then it seems advantageous to combine the efficient LVC and SH techniques. In this Account, we describe how surface hopping based on an LVC Hamiltonian (SH/LVC)-as recently implemented in the SHARC surface hopping package-can provide an economical and automated approach to simulate non-adiabatic dynamics. First, we illustrate the potential of SH/LVC in a number of showcases, including intersystem crossing in SO
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