Multilayer Subsystem Surface Hopping Method for Large-Scale Nonadiabatic Dynamics Simulation with Hundreds of Thousands of States
Author:
Affiliation:
1. Key Laboratory of Excited-State Materials of Zhejiang Province, Department of Chemistry, Zhejiang University, Hangzhou 310027, China
Funder
National Natural Science Foundation of China
Publisher
American Chemical Society (ACS)
Subject
Physical and Theoretical Chemistry,Computer Science Applications
Link
https://pubs.acs.org/doi/pdf/10.1021/acs.jctc.2c00130
Reference65 articles.
1. Unveiling the Role of Hot Charge-Transfer States in Molecular Aggregates via Nonadiabatic Dynamics
2. Nonadiabatic Molecular Dynamics Modeling of the Intrachain Charge Transport in Conjugated Diketopyrrolo-pyrrole Polymers
3. Femtochemistry at Metal Surfaces: Nonadiabatic Reaction Dynamics
4. Phonon-coupled ultrafast interlayer charge oscillation at van der Waals heterostructure interfaces
5. Synergy between Ion Migration and Charge Carrier Recombination in Metal-Halide Perovskites
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