One-electron spin-orbit Jahn-Teller and pseudo-Jahn-Teller Hamiltonian formalism.

James' paper, titled "Unified one-electron Hamiltonian formalism of spin-orbit Jahn-Teller and pseudo-Jahn-Teller problems in axial symmetries", has been accepted for publication on J. Chem. Phys. Since spin-orbit interaction is mostly a one-electron operator, with the two-electron spin-orbit interaction being incorporated in the effective core-valence shielding, the derived formalism essentially covers all spin-orbit vibronic problems for […]

A unified formalism of Jahn-Teller and pseudo-Jahn-Teller Hamiltonians.

James' paper has just been accepted by J. Chem. Theory Comput. We derived a unified formalism of Jahn-Teller, pseudo-Jahn-Teller, and Renner-Teller Hamiltonians for all axial symmetries. The formalism has been incorporated in the a Python program, VHEGEN2.0. Henceforth, all expansion formulas of vibronic Hamiltonian operators for axial symmetries, from C1 to D∞h, can be generated […]

Welcome, Ekadashi!

Dr. Ekadashi Pradhan joined our group as a postdoctoral researcher. Ekadashi did his PhD at University of Alberta and his postdoctoral research at SUNY Buffalo and IIT Bombay. Here is his Google Scholar page. Welcome, Ekadashi!

The VHEGEN program is published

The paper of the VHEGEN program has just been accepted by Computer Physics Communications. VHEGEN stands for Vibronic Hamiltonian Expansion GENerator. It is a python code that allows you to key in a Jahn-Teller or a pseudo-Jahn-Teller problem and then returns the expansion formulas of the vibronic Hamiltonian matrix elements. It covers all bimodal problems in […]