Beyond Born Oppenheimer Theory: Adiabatic to Diabatic Transformation Program
Speaker: Satrajit Adhikari
Affiliation: Indian Association for the Cultivation of Science, Kolkata, India
Type: Short talk
Abstract
A generalised ADT program for analytical and numerical calculation. This is applicable for any ‘N’ electronic state sub-Hilbert space. The analytical segment can be used to generate symbolic expressions of six quantities related to adiabatic to diabatic transformation (ADT) and those are: ADT matrix elements, partially substituted ADT equations, completely substituted ADT equations, elements of coefficient matrix of gradient of ADT angles, elements of coefficient matrix of nonadiabatic coupling terms (NACTs) and the diabatic potential energy matrix elements for any arbitrary number of coupled electronic states. On the other hand, the numerical portion computes ADT angles, ADT matrix elements, diabatic potential energy matrix elements and residue of ADT angles for any ‘N’ coupled electronic states with multiple degrees of freedom. A user can solve the differential equations along any one of eight different paths over the nuclear configuration space (CS).
https://github.com/AdhikariLAB/ADT-Program