Publications Details

New Methods for Predicting Non-Born-Oppenheimer Chemistry

Mccaslin, Laura M.; Arias Martinez, Juan E.

Current methods for modeling non-adiabatic molecular dynamics face fundamental limitations when treating geometric phase effects, quantum mechanical phenomena where nuclear wavepackets acquire phase shifts when encircling conical intersections. Existing approaches either neglect these effects entirely or rely on potential energy surfaces arising from the Born-Oppenheimer approximation, which introduce artificial singularities and can overestimate geometric phase contributions. This project deve