Conical Intersections from Particle-Particle Random Phase and Tamm-Dancoff Approximations.

Journal Article

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.

Full Text

Duke Authors

Cited Authors

  • Yang, Y; Shen, L; Zhang, D; Yang, W

Published Date

  • July 2016

Published In

Volume / Issue

  • 7 / 13

Start / End Page

  • 2407 - 2411

PubMed ID

  • 27293013

Electronic International Standard Serial Number (EISSN)

  • 1948-7185

International Standard Serial Number (ISSN)

  • 1948-7185

Digital Object Identifier (DOI)

  • 10.1021/acs.jpclett.6b00936

Language

  • eng