VHEGEN: A vibronic Hamiltonian expansion generator for trigonal and tetragonal polyatomic systems
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Date
2020-02-25
Authors
Lang, Robert
Hickman, Riley J.
Zeng, Tao
Journal Title
Journal ISSN
Volume Title
Publisher
Elsevier
Abstract
An increasing number of studies in Jahn-Teller and pseudo-Jahn-Teller effects have revealed the importance of vibronic Hamiltonians with high order expansions in vibrational coordinates. This motivates us to present VHEGEN (V-ibronic H-amiltonian E-xpansion GEN-erator), a Python package that is capable of symbolically generating arbitrarily high order expansion formulas for the vibronic Hamiltonians. The program covers all > 6000 bimodal Jahn-Teller and pseudo-Jahn-Teller problems in trigonal and tetragonal symmetries. The generated expansions are correct, complete, and concise. VHEGEN is a useful program for future studies in Jahn-Teller and pseudo-Jahn-Teller effects.
Description
Keywords
Jahn–Teller, Pseudo-Jahn–Teller, Vibronic coupling, Hamiltonian formalism, Python, Symbolic computation
Citation
Computer Physics Communications 247 (February 2020): 106946.