Show simple item record

dc.contributor.authorLang, Robert
dc.contributor.authorHickman, Riley J.
dc.contributor.authorZeng, Tao
dc.date.accessioned2020-04-17T19:07:50Z
dc.date.available2020-04-17T19:07:50Z
dc.date.issued2020-02-25
dc.identifier.citationComputer Physics Communications 247 (February 2020): 106946.en_US
dc.identifier.urihttps://doi.org/10.1016/j.cpc.2019.106946en_US
dc.identifier.urihttps://yorkspace.library.yorku.ca/xmlui/handle/10315/37189
dc.description.abstractAn 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.language.isoenen_US
dc.publisherElsevieren_US
dc.rightsAttribution-NonCommercial-NoDerivs 2.5 Canada*
dc.rights.urihttp://creativecommons.org/licenses/by-nc-nd/2.5/ca/*
dc.subjectJahn–Telleren_US
dc.subjectPseudo-Jahn–Telleren_US
dc.subjectVibronic couplingen_US
dc.subjectHamiltonian formalismen_US
dc.subjectPythonen_US
dc.subjectSymbolic computationen_US
dc.titleVHEGEN: A vibronic Hamiltonian expansion generator for trigonal and tetragonal polyatomic systemsen_US
dc.typeArticleen_US
dc.rights.journalhttps://www.sciencedirect.com/journal/computer-physics-communicationsen_US
dc.rights.publisherhttps://www.elsevier.com/en_US
dc.rights.articlehttps://www.sciencedirect.com/science/article/pii/S0010465519303029en_US


Files in this item

Thumbnail
Thumbnail

This item appears in the following Collection(s)

Show simple item record

Attribution-NonCommercial-NoDerivs 2.5 Canada
Except where otherwise noted, this item's license is described as Attribution-NonCommercial-NoDerivs 2.5 Canada