VHEGEN: A vibronic Hamiltonian expansion generator for trigonal and tetragonal polyatomic systems
| dc.contributor.author | Lang, Robert | |
| dc.contributor.author | Hickman, Riley J. | |
| dc.contributor.author | Zeng, Tao | |
| dc.date.accessioned | 2020-04-17T19:07:50Z | |
| dc.date.available | 2020-04-17T19:07:50Z | |
| dc.date.issued | 2020-02-25 | |
| dc.description.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. | en_US |
| dc.identifier.citation | Computer Physics Communications 247 (February 2020): 106946. | en_US |
| dc.identifier.uri | https://doi.org/10.1016/j.cpc.2019.106946 | en_US |
| dc.identifier.uri | https://hdl.handle.net/10315/37189 | |
| dc.language.iso | en | en_US |
| dc.publisher | Elsevier | en_US |
| dc.rights | Attribution-NonCommercial-NoDerivs 2.5 Canada | * |
| dc.rights.article | https://www.sciencedirect.com/science/article/pii/S0010465519303029 | en_US |
| dc.rights.journal | https://www.sciencedirect.com/journal/computer-physics-communications | en_US |
| dc.rights.publisher | https://www.elsevier.com/ | en_US |
| dc.rights.uri | http://creativecommons.org/licenses/by-nc-nd/2.5/ca/ | * |
| dc.subject | Jahn–Teller | en_US |
| dc.subject | Pseudo-Jahn–Teller | en_US |
| dc.subject | Vibronic coupling | en_US |
| dc.subject | Hamiltonian formalism | en_US |
| dc.subject | Python | en_US |
| dc.subject | Symbolic computation | en_US |
| dc.title | VHEGEN: A vibronic Hamiltonian expansion generator for trigonal and tetragonal polyatomic systems | en_US |
| dc.type | Article | en_US |