A Dynamically Weighted Constrained Complete Active Space Ansatz for Constructing Multiple Potential Energy Surfaces within the Anderson-Holstein Model-Reference-Cited by-同舟云学术

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A Dynamically Weighted Constrained Complete Active Space Ansatz for Constructing Multiple Potential Energy Surfaces within the Anderson-Holstein Model

Published:2023-07-03 Issue:15 Volume:19 Page:4935-4951
ISSN:1549-9618
Container-title:Journal of Chemical Theory and Computation
language:en
Short-container-title:J. Chem. Theory Comput.

Author:

Chen Junhan¹^ORCID,Subotnik Joseph E.¹

Affiliation:

1. Department of Chemistry, University of Pennsylvania, Philadelphia, Pennsylvania 19104, United States

Funder

Air Force Office of Scientific Research

Publisher

American Chemical Society (ACS)

Subject

Physical and Theoretical Chemistry,Computer Science Applications

Link

https://pubs.acs.org/doi/pdf/10.1021/acs.jctc.3c00327

Reference59 articles.

1. Nonradiative damping of molecular electronic excited states by metal surfaces

2. Electronically non-adiabatic interactions of molecules at metal surfaces: Can we trust the Born–Oppenheimer approximation for surface chemistry?

3. Energy transfer at metal surfaces: the need to go beyond the electronic friction picture

4. Unified description of H-atom–induced chemicurrents and inelastic scattering

5. Dynamical Steering and Electronic Excitation in NO Scattering from a Gold Surface

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1. A fast and smooth one-electron approach for investigating charge transfer states and D1–D0 crossings for systems with odd numbers of electrons;The Journal of Chemical Physics;2024-06-04

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