Conical Intersections from Particle–Particle Random Phase and Tamm–Dancoff Approximations
- 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.
- 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); National Science Foundation (NSF); National Institutes of Health (NIH)
- Grant/Contract Number:
- SC0012575
- OSTI ID:
- 1387977
- Journal Information:
- Journal of Physical Chemistry Letters, Vol. 7, 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; ISSN 1948-7185
- Publisher:
- American Chemical SocietyCopyright Statement
- Country of Publication:
- United States
- Language:
- English
Web of Science
Locality of conical intersections in semiconductor nanomaterials
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journal | January 2019 |
Charge transfer excitations from particle-particle random phase approximation—Opportunities and challenges arising from two-electron deficient systems
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journal | March 2017 |
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