VHEGEN: A vibronic Hamiltonian expansion generator for trigonal and tetragonal polyatomic systems
| Main Author: | Ballantyne, John |
|---|---|
| Other Authors: | Lang, Robert A., Hickman, Riley J., Zeng, Tao |
| Format: | Dataset |
| Terbitan: |
Mendeley
, 2019
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| Subjects: | |
| Online Access: |
https:/data.mendeley.com/datasets/7t5p6snkd7 |
Daftar Isi:
- 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.