Non-adiabatic Excited-State Molecular Dynamics: Theory and Applications for Modeling Photophysics in Extended Molecular Materials-Reference-Cited by-同舟云学术

Non-adiabatic Excited-State Molecular Dynamics: Theory and Applications for Modeling Photophysics in Extended Molecular Materials

Published:2020-02-10 Issue:4 Volume:120 Page:2215-2287
ISSN:0009-2665
Container-title:Chemical Reviews
language:en
Short-container-title:Chem. Rev.

Author:

Nelson Tammie R.¹^ORCID,White Alexander J.¹^ORCID,Bjorgaard Josiah A.¹^ORCID,Sifain Andrew E.¹²^ORCID,Zhang Yu¹^ORCID,Nebgen Benjamin¹,Fernandez-Alberti Sebastian³^ORCID,Mozyrsky Dmitry¹,Roitberg Adrian E.⁴^ORCID,Tretiak Sergei¹^ORCID

Affiliation:

1. Theoretical Division, Los Alamos National Laboratory, Los Alamos, New Mexico 87545, United States

2. U.S. Army Research Laboratory, Aberdeen Proving Ground, Maryland 21005, United States

3. Universidad Nacional de Quilmes/CONICET, Roque Saenz Peña 352, B1876BXD Bernal, Argentina

4. Department of Chemistry, University of Florida, Gainesville, Florida 32611, United States

Funder

Los Alamos National Laboratory

Consejo Nacional de Investigaciones Cient?ficas y T?cnicas

Agencia Nacional de Promoci?n Cient?fica y Tecnol?gica

Universidad Nacional de Quilmes

Laboratory Directed Research and Development

U.S. Department of Energy

Publisher

American Chemical Society (ACS)

Subject

General Chemistry

Link

https://pubs.acs.org/doi/pdf/10.1021/acs.chemrev.9b00447

Reference841 articles.

1. Ab initio molecular dynamics with equation-of-motion coupled-cluster theory: electronic absorption spectrum of ethylene

2. Calculations of non-adiabatic couplings within equation-of-motion coupled-cluster framework: Theory, implementation, and validation against multi-reference methods

3. Progress and Challenges in the Calculation of Electronic Excited States

4. Detailed Wave Function Analysis for Multireference Methods: Implementation in the Molcas Program Package and Applications to Tetracene

5. Molcas 8: New capabilities for multiconfigurational quantum chemical calculations across the periodic table

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