Cover Image

A multi-state mapping approach to surface hopping

Fuente: arXiv

Saved in:

Bibliographic Details
Main Authors:	Runeson, Johan E., Manolopoulos, David E.
Format:	Preprint
Published:	2023
Subjects:	Chemical Physics
Online Access:	Acceder al recurso
Tags:	Add Tag No Tags, Be the first to tag this record!

Similar Items

Exciton dynamics from the mapping approach to surface hopping: Comparison with Förster and Redfield theories
by: Runeson, Johan E., et al.
Published: (2023)

Charge transport in organic semiconductors from the mapping approach to surface hopping
by: Runeson, Johan E., et al.
Published: (2024)

On decoherence in surface hopping: the nonadiabaticity threshold
by: Runeson, Johan E.
Published: (2025)

Nuclear quantum effects slow down the energy transfer in biological light-harvesting complexes
by: Runeson, Johan E., et al.
Published: (2025)

Two-dimensional electronic spectra from trajectory-based dynamics: pure-state Ehrenfest, spin-mapping, and mean classical path approaches
by: Lieberherr, Annina Z., et al.
Published: (2025)

Quantum entanglement from classical trajectories
by: Runeson, Johan E., et al.
Published: (2021)

A Vibronic Coupling Model to Study the Nonadiabatic Dynamics of Polyenes
by: Georges, Timothy N., et al.
Published: (2025)

A coupled-trajectory approach for decoherence, frustrated hops and internal consistency in surface hopping
by: Ibele, Lea M., et al.
Published: (2024)

Unraveling Exciton Trap Dynamics and Nonradiative Loss Pathways in Quantum Dots via Atomistic Simulations
by: Hou, Bokang, et al.
Published: (2025)

Using a multistate Mapping Approach to Surface Hopping to predict the Ultrafast Electron Diffraction signal of gas-phase cyclobutanone
by: Hutton, Lewis, et al.
Published: (2024)

A semiclassical non-adiabatic phase-space approach to molecular translations and rotations: A new picture of surface hopping and electronic inertial effects
by: Bian, Xuezhi, et al.
Published: (2024)

Path Integral Methods in Atomistic Modelling: An Introduction
by: Ceriotti, Michele, et al.
Published: (2026)

Exact-factorization-based surface-hopping without velocity adjustment
by: Dupuy, Lucien, et al.
Published: (2024)

Surface hopping molecular dynamics simulation of ultrafast methyl iodide photodissociation mapped by Coulomb explosion imaging
by: Ding, Yijue, et al.
Published: (2024)

MLatom software ecosystem for surface hopping dynamics in Python with quantum mechanical and machine learning methods
by: Zhang, Lina, et al.
Published: (2024)

The photodissociation dynamics and ultrafast electron diffraction image of cyclobutanone from the surface hopping dynamics simulation
by: Peng, Jiawei, et al.
Published: (2024)

Predicting the photodynamics of cyclobutanone triggered by a laser pulse at 200 nm and its MeV-UED signals -- a trajectory surface hopping and XMS-CASPT2 perspective
by: Janoš, Jiří, et al.
Published: (2024)

Fewest switches surface hopping with decoherence in the Marcus inverted regime: correct rates but wrong thermal populations
by: Nagda, Manas, et al.
Published: (2025)

Non adiabatic dynamics of photoexcited cyclobutanone: predicting structural measurements from trajectory surface hopping with XMS-CASPT2 simulations
by: Vindel-Zandbergen, Patricia, et al.
Published: (2024)

Recursive algorithm for constructing antisymmetric fermionic states in first quantization mapping
by: Rule, E., et al.
Published: (2025)

Frustrated hops in Ring Polymer Surface Hopping: Real-time dynamics and detailed balance
by: Limbu, Dil K., et al.
Published: (2023)

Nonadiabatic ring-polymer instanton rate theory: a generalised dividing-surface approach
by: Zarotiadis, Rhiannon A., et al.
Published: (2025)

DeepLNE++ leveraging knowledge distillation for accelerated multi-state path-like collective variables
by: Fröhlking, Thorben, et al.
Published: (2024)

An excitation matched local correlation approach to excited state specific perturbation theory
by: Clune, Rachel, et al.
Published: (2025)

Signatures of s-wave scattering in bound electronic states
by: Moorby, Robin E., et al.
Published: (2024)

Excitonic description of singlet fission beyond dimer model : a matrix product state approach
by: Santra, Supriyo, et al.
Published: (2025)

Extension of the Jordan-Wigner mapping to nonorthogonal spin orbitals for quantum computing application to valence bond approaches
by: Marruzzo, Alessia, et al.
Published: (2025)

Generalization of one-center non orthogonal configuration interaction singles to open shell singlet reference states: Theory and application to valence-core pump-probe states in acetylacetone
by: Arias-Martinez, Juan E., et al.
Published: (2023)

Modeling surface vibrations and their role in molecular adsorption: a generalized Langevin approach
by: Farahvash, Ardavan, et al.
Published: (2023)

Fragment quantum embedding using the Householder transformation: a multi-state extension based on ensembles
by: Cernatic, Filip, et al.
Published: (2024)

Three-states model for calculating the $X$-$X$ rovibrational transition intensities in hydroxyl radical
by: Ushakov, V. G., et al.
Published: (2024)

Diamond surfaces with lateral gradients for systematic optimization of surface chemistry for relaxometry -- A low pressure plasma-based approach
by: Tian, Yuchen, et al.
Published: (2024)

Ground and low-lying excited state potential energy surfaces of diiodomethane in four dimensions
by: Ding, Yijue
Published: (2025)

Double Configuration Interaction Singles: Scalable and size-intensive approach for orbital relaxation in excited states and bond-dissociation
by: Tsuchimochi, Takashi
Published: (2024)

An effective bath state approach to model infrared spectroscopy and intramolecular dynamics in complex molecules
by: Attal, Loïse, et al.
Published: (2025)

Long-range states in collisions of ultracold molecules
by: Croft, James F. E., et al.
Published: (2026)

i-PI 2.0: A Universal Force Engine for Advanced Molecular Simulations
by: Kapil, Venkat, et al.
Published: (2018)

Multistate iterative qubit coupled cluster (MS-iQCC): a quantum-inspired, state-averaged approach to ground- and excited-state energies
by: Lang, Robert A., et al.
Published: (2025)

Two-dimensional IR-Raman spectroscopy of vibrational polaritons: Role of dipole surfaces
by: Ji, Xinwei, et al.
Published: (2026)

An improved penalty-based excited-state variational Monte Carlo approach with deep-learning ansatzes
by: Szabó, P. Bernát, et al.
Published: (2024)