:: Library Catalog

Cover Image

Saved in:

Bibliographic Details
Main Authors:	Ma, Yongtao, Dou, Wenjie
Format:	Preprint
Published:	2025
Subjects:	Chemical Physics
Online Access:	https://arxiv.org/abs/2511.16939
Tags:	Add Tag No Tags, Be the first to tag this record!

Similar Items

Orbital Surface Hopping from Orbital Quantum-Classical Liouville Equation for Nonadiabatic Dynamics of Many-electron Systems
by: Ma, Yong-Tao, et al.
Published: (2024)

Two-Mode Floquet Fewest Switches Surface Hopping for Nonadiabatic Dynamics Driven by Two-Frequency Laser Fields
by: Han, Jiayue, et al.
Published: (2026)

Electronic Friction Near Metal Surface: Incorporating Nuclear Quantum Effect with Ring Polymer Molecular Dynamics
by: Bi, Rui-Hao, et al.
Published: (2023)

Implicitly Restarted Lanczos Enables Chemically-Accurate Shallow Neural Quantum States
by: Liu, Wei, et al.
Published: (2026)

First-principles Nonadiabatic Dynamics of Molecules at Metal Surfaces with Vibrationally Coupled Electron Transfer
by: Meng, Gang, et al.
Published: (2024)

Prediction Challenge: Simulating Rydberg Photoexcited Cyclobutanone with Surface Hopping Dynamics based on Different Electronic Structure Methods
by: Mukherjee, Saikat, et al.
Published: (2024)

Which Electronic Structure Method to Choose in Trajectory Surface Hopping Dynamics Simulations? Azomethane as a Case Study
by: Papineau, Thomas V., et al.
Published: (2024)

Floquet Nonadiabatic Mixed Quantum-Classical Dynamics in Laser-Dressed Solid Systems
by: Chen, Jingqi, et al.
Published: (2024)

Nonperturbative Open Quantum Dynamics Bypass Influence Functional
by: Su, Yu, et al.
Published: (2025)

A CASSCF/MRCI Trajectory Surface Hopping Simulation of the Photochemical Dynamics and the Gas Phase Ultrafast Electron Diffraction Patterns of Cyclobutanone
by: Miao, Xincheng, et al.
Published: (2024)

An Analysis of the Mapping Approach to Surface Hopping
by: Vavřín, Jan
Published: (2025)

Nonadiabatic Dynamics with Constrained Nuclear-Electronic Orbital Theory
by: Liu, Zhe, et al.
Published: (2025)

Noise-reduced stochastic resolution of identity to CC2 for large-scale calculations via tensor hypercontraction
by: Zhao, Chongxiao, et al.
Published: (2025)

Stochastic Resolution of Identity for Correlation Energy Prediction via Doubles Connected Moments Expansion
by: Zhao, Chongxiao, et al.
Published: (2026)

Universal Structure of Computing Moments for Exact Quantum Dynamics: Application to Arbitrary System-Bath Couplings
by: Bi, Rui-Hao, et al.
Published: (2025)

How Thermostats Influence Dynamics Across Time Scales: A Systematic Study from Fast Motions to Slow Transitions
by: Heinz, Frederick, et al.
Published: (2025)

Ultrafast Photochemistry and Electron Diffraction for Cyclobutanone in the S2 State: Surface Hopping with Time-Dependent Density Functional Theory
by: Miller, Ericka Roy, et al.
Published: (2024)

Flexible Framework for Surface Hopping: From Hybrid Schemes for Machine Learning to Benchmarkable Nonadiabatic Dynamics
by: Martinka, Jakub, et al.
Published: (2025)

Quantum Chemical and Trajectory Surface Hopping Molecular Dynamics Study of Iodine-based BODIPY Photosensitizer
by: Baig, Mirza Wasif, et al.
Published: (2024)

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)

Light-Matter Entanglement in Real-Time Nuclear-Electronic Orbital Polariton Dynamics
by: Welman, Millan F., et al.
Published: (2025)

Stochastic resolution of identity to CC2 for large systems: Excited-state gradients and derivative couplings
by: Zhao, Chongxiao, et al.
Published: (2025)

Quantum Quality with Classical Cost: Ab Initio Nonadiabatic Dynamics Simulations using the Mapping Approach to Surface Hopping
by: Mannouch, Jonathan R., et al.
Published: (2024)

TDDFT Gradients and Nonadiabatic Couplings with Minimal Auxiliary Basis Set Approximation for Fewest-Switches Surface Hopping Dynamics
by: Fan, Cheng, et al.
Published: (2026)

A Size-Consistent Multi-State Mapping Approach to Surface Hopping
by: Lawrence, Joseph E., et al.
Published: (2024)

How to correct Ehrenfest nonadiabatic dynamics in open quantum systems: Ehrenfest plus random force (E$+$$σ$) dynamics
by: Chen, Jingqi, et al.
Published: (2024)

Correlation-Converged Virtual Orbitals for Accurate and Efficient Quantum Molecular Simulations
by: Wang, Qian, et al.
Published: (2026)

A DMFT approach to evaluate electronic frictional effects near solid surfaces of strongly correlated systems
by: Liu, Yunhao, et al.
Published: (2026)

Manipulating nonadiabatic dynamics by plasmonic nanocavity
by: Wang, Yu, et al.
Published: (2025)

Quantum-Accurate Conformational Stabilities and Vibrational Dynamics in Molecules and Proteins with Machine-Learned Force Fields
by: Suárez-Dou, Sergio, et al.
Published: (2026)

Generalized quantum master equation from memory kernel coupling theory
by: Bi, Rui-Hao, et al.
Published: (2026)

Polaritons under Extensive Disordered Molecular Rotation in Optical Cavities
by: Liu, Wei, et al.
Published: (2023)

Speeding-up Hybrid Functional based Ab Initio Molecular Dynamics using Multiple Time-stepping and Resonance Free Thermostat
by: Kar, Ritama, et al.
Published: (2023)

Initialization with a Fock State Cavity Mode in Real-Time Nuclear--Electronic Orbital Polariton Dynamics
by: Welman, Millan F., et al.
Published: (2026)

Stochastic resolution of identity to CC2 for large systems: Oscillator strength and ground state gradient calculations
by: Zhao, Chongxiao, et al.
Published: (2025)

Stable and Accurate Orbital-Free DFT Powered by Machine Learning
by: Remme, Roman, et al.
Published: (2025)

Diagonal Born-Oppenheimer Corrections in Condensed-Phase Ring Polymer Surface Hopping
by: Limbu, Dil K., et al.
Published: (2025)

Learning Optimal Decoherence Time Formulas for Surface Hopping Simulation of High-Dimensional Scattering
by: Shao, Cancan, 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)

Accelerated Surface Hopping via Scaling the Spin--Orbit Coupling: Opportunities for Machine Learning
by: Martinka, Jakub, et al.
Published: (2026)