Ab Initio Surface-Hopping Simulation of Femtosecond Transient-Absorption Pump–Probe Signals of Nonadiabatic Excited-State Dynamics Using the Doorway–Window Representation-Reference-Cited by-同舟云学术

Ab Initio Surface-Hopping Simulation of Femtosecond Transient-Absorption Pump–Probe Signals of Nonadiabatic Excited-State Dynamics Using the Doorway–Window Representation

Published:2021-03-23 Issue:4 Volume:17 Page:2394-2408
ISSN:1549-9618
Container-title:Journal of Chemical Theory and Computation
language:en
Short-container-title:J. Chem. Theory Comput.

Author:

Gelin Maxim F.¹^ORCID,Huang Xiang²,Xie Weiwei³^ORCID,Chen Lipeng⁴,Došlić Nad̵a⁵^ORCID,Domcke Wolfgang²^ORCID

Affiliation:

1. School of Sciences, Hangzhou Dianzi University, Hangzhou 310018, China

2. Department of Chemistry, Technical University of Munich, D-85747 Garching, Germany

3. Institute of Physical Chemistry, Karlsruhe Institute of Technology, 76131 Karlsruhe, Germany

4. Max Planck Institute for the Physics of Complex Systems, D-01187 Dresden, Germany

5. Department of Physical Chemistry, Ruder Boscovic Institute, HR-10000 Zagreb, Croatia

Funder

Deutsche Forschungsgemeinschaft

Max-Planck-Gesellschaft

Hrvatska Zaklada za Znanost

Alexander von Humboldt-Stiftung

Hangzhou Dianzi University

Virtual Material Design (VirtMat) program

Publisher

American Chemical Society (ACS)

Subject

Physical and Theoretical Chemistry,Computer Science Applications

Link

https://pubs.acs.org/doi/pdf/10.1021/acs.jctc.1c00109

Reference115 articles.

1. Unified Approach for Molecular Dynamics and Density-Functional Theory

2. Interfacing Electronic Structure Theory with Dynamics

3. Ab initiomolecular dynamics: Propagating the density matrix with Gaussian orbitals

4. FIRST PRINCIPLES MOLECULAR DYNAMICS INVOLVING EXCITED STATES AND NONADIABATIC TRANSITIONS

5. Ab Initio Quantum Molecular Dynamics

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