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

Yang, Yang; Shen, Lin; Zhang, Du; Yang, Weitao

doi:10.1021/acs.jpclett.6b00936

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

Journal Article · Wed Jun 15 04:00:00 EDT 2016 · Journal of Physical Chemistry Letters

DOI:https://doi.org/10.1021/acs.jpclett.6b00936· OSTI ID:1387977

Yang, Yang ^[1]; Shen, Lin ^[1]; Zhang, Du ^[1]; Yang, Weitao ^[2]

Duke Univ., Durham, NC (United States). Dept. of Chemistry
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

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.

View Accepted Manuscript (DOE)

Research Organization:: Energy Frontier Research Centers (EFRC) (United States). Center for the Computational Design of Functional Layered Materials (CCDM)

Sponsoring Organization:: USDOE Office of Science (SC), Basic Energy Sciences (BES) (SC-22); National Science Foundation (NSF); National Institutes of Health (NIH)

Grant/Contract Number:: SC0012575

OSTI ID:: 1387977

Journal Information:: Journal of Physical Chemistry Letters, Journal Name: Journal of Physical Chemistry Letters Journal Issue: 13 Vol. 7; ISSN 1948-7185

Publisher:: American Chemical SocietyCopyright Statement

Country of Publication:: United States

Language:: English

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Locality of conical intersections in semiconductor nanomaterials Levine, Benjamin G.; Peng, Wei-Tao; Esch, Michael P. Physical Chemistry Chemical Physics, Vol. 21, Issue 21 https://doi.org/10.1039/c9cp01584a	journal	January 2019
Charge transfer excitations from particle-particle random phase approximation—Opportunities and challenges arising from two-electron deficient systems Yang, Yang; Dominguez, Adriel; Zhang, Du The Journal of Chemical Physics, Vol. 146, Issue 12 https://doi.org/10.1063/1.4977928	journal	March 2017

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