On the Topological Phase around Conical Intersections with Tamm-Dancoff Linear-Response Time-Dependent Density Functional Theory.

ABSTRACT: Regions of nuclear-configuration space away from the Franck-Condon geometry can prove problematic for some electronic structure methods, given the propensity of such regions to possess conical intersections, i.e., (highly connected) points of degeneracy between potential energy surfaces. With the likelihood (perhaps even inevitability) for nonadiabatic dynamics simulations to explore molecular geometries in close proximity to conical intersections, it is vital that the performance of electronic structure methods is routinely examined in this context. In a recent paper [Taylor, J. T. J. Chem. Phys. 2023, 159, 214115.], the ability of linear-response time-dependent density functional theory within the adiabatic approximation (AA LR-TDDFT) to provide a proper description of conical int

SUBMITTER: Taylor JT 

PROVIDER: S-EPMC11247484 | biostudies-literature | 2024 Jul

REPOSITORIES: biostudies-literature