Abstract
Surface hopping is a very active research area in the recent decades of years. In this work, we derive all necessary equations for a surface hopping method based on Pariser-Parr-Pople (PPP) Hamiltonian and configuration interaction singles (CIS). The surface hopping method is then used to study the dynamics of a cis-polyacetylene chain after it is photoexcited to a high-lying excited state. We find that an excited state may be falsely populated because it is impossible to detect the trivial crossings between noninteracting excited states at time zero using the traditional Min-Cost method.This problem can be solved by screening the initial lattice geometries that do not match a certain condition. By comparison, we discuss the contribution of molecular orbital response with respect to atom displacements (Z matrix) to the nonadiabatic coupling terms and forces, and find that the contribution of Z matrix can be neglected, to some degree. This can greatly save the computational cost.
Sign-in/Register to access full text options 
Talk to us
Join us for a 30 min session where you can share your feedback and ask us any queries you have
Schedule a callDisclaimer: All third-party content on this website/platform is and will remain the property of their respective owners and is provided on "as is" basis without any warranties, express or implied. Use of third-party content does not indicate any affiliation, sponsorship with or endorsement by them. Any references to third-party content is to identify the corresponding services and shall be considered fair use under The CopyrightLaw.
