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Title: Conical Intersections from Particle–Particle Random Phase and Tamm–Dancoff Approximations

Abstract

The particle–particle random phase approximation (pp-RPA) and the particle–particle Tamm–Dancoff approximation (pp-TDA) are applied to the challenging conical intersection problem. Because they describe the ground and excited states on the same footing and naturally take into account the interstate interaction, these particle–particle methods, especially the pp-TDA, can correctly predict the dimensionality of the conical intersection seam as well as describe the potential energy surface in the vicinity of conical intersections. Though the bond length of conical intersections is slightly underestimated compared with the complete-active-space self-consistent field (CASSCF) theory, the efficient particle–particle methods are promising for conical intersections and nonadiabatic dynamics.

Authors:
 [1];  [1];  [1];  [2]
  1. Duke Univ., Durham, NC (United States). Dept. of Chemistry
  2. Duke Univ., Durham, NC (United States). Dept. of Chemistry, and Dept. of Physics; South China Normal Univ., Guangzhou (China). Key Lab. of Theoretical Chemistry of Environment, Ministry of Education, School of Chemistry and Environment
Publication Date:
Research Org.:
Energy Frontier Research Centers (EFRC) (United States). Center for the Computational Design of Functional Layered Materials (CCDM)
Sponsoring Org.:
USDOE Office of Science (SC), Basic Energy Sciences (BES) (SC-22); National Science Foundation (NSF); National Institutes of Health (NIH)
OSTI Identifier:
1387977
Grant/Contract Number:  
SC0012575
Resource Type:
Journal Article: Accepted Manuscript
Journal Name:
Journal of Physical Chemistry Letters
Additional Journal Information:
Journal Volume: 7; Journal Issue: 13; Related Information: CCDM partners with Temple University (lead); Brookhaven National Laboratory; Drexel University; Duke University; North Carolina State University; Northeastern University; Princeton University; Rice University; University of Pennsylvania; Journal ID: ISSN 1948-7185
Publisher:
American Chemical Society
Country of Publication:
United States
Language:
English
Subject:
72 PHYSICS OF ELEMENTARY PARTICLES AND FIELDS

Citation Formats

Yang, Yang, Shen, Lin, Zhang, Du, and Yang, Weitao. Conical Intersections from Particle–Particle Random Phase and Tamm–Dancoff Approximations. United States: N. p., 2016. Web. doi:10.1021/acs.jpclett.6b00936.
Yang, Yang, Shen, Lin, Zhang, Du, & Yang, Weitao. Conical Intersections from Particle–Particle Random Phase and Tamm–Dancoff Approximations. United States. doi:10.1021/acs.jpclett.6b00936.
Yang, Yang, Shen, Lin, Zhang, Du, and Yang, Weitao. Wed . "Conical Intersections from Particle–Particle Random Phase and Tamm–Dancoff Approximations". United States. doi:10.1021/acs.jpclett.6b00936. https://www.osti.gov/servlets/purl/1387977.
@article{osti_1387977,
title = {Conical Intersections from Particle–Particle Random Phase and Tamm–Dancoff Approximations},
author = {Yang, Yang and Shen, Lin and Zhang, Du and Yang, Weitao},
abstractNote = {The particle–particle random phase approximation (pp-RPA) and the particle–particle Tamm–Dancoff approximation (pp-TDA) are applied to the challenging conical intersection problem. Because they describe the ground and excited states on the same footing and naturally take into account the interstate interaction, these particle–particle methods, especially the pp-TDA, can correctly predict the dimensionality of the conical intersection seam as well as describe the potential energy surface in the vicinity of conical intersections. Though the bond length of conical intersections is slightly underestimated compared with the complete-active-space self-consistent field (CASSCF) theory, the efficient particle–particle methods are promising for conical intersections and nonadiabatic dynamics.},
doi = {10.1021/acs.jpclett.6b00936},
journal = {Journal of Physical Chemistry Letters},
number = 13,
volume = 7,
place = {United States},
year = {Wed Jun 15 00:00:00 EDT 2016},
month = {Wed Jun 15 00:00:00 EDT 2016}
}

Journal Article:
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Cited by: 9 works
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