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Unified Hamiltonian Formalism of Jahn–Teller and Pseudo-Jahn–Teller Problems in Axial Symmetries
- Source :
- Journal of Chemical Theory and Computation. 17:4392-4402
- Publication Year :
- 2021
- Publisher :
- American Chemical Society (ACS), 2021.
-
Abstract
- A formalism for expansions of all Jahn-Teller and pseudo-Jahn-Teller Hamiltonian operators in all axial symmetries is presented. The formalism provides Hamiltonian expansions up to arbitrarily high order and including an arbitrary number of vibrational modes, which are of arbitrary types. It consists of three equations and two tables. The formalism is user-friendly since it can be used without understanding its derivation. An example of E3″⊗e1' Jahn-Teller interaction is used to demonstrate the correctness of the formalism. A Python program is developed to automate the generation of Hamiltonian expansions for all axial Jahn-Teller and pseodo-Jahn-Teller problems and interface the expansions to the MCTDH quantum dynamics simulation program. This is the first unified Hamiltonian formalism for axial Jahn-Teller and pseudo-Jahn-Teller problems. Also it is the only one.
- Subjects :
- Physics
Correctness
010304 chemical physics
Formalism (philosophy)
Quantum dynamics
Jahn–Teller effect
Nuclear Theory
01 natural sciences
Computer Science Applications
Hamiltonian formalism
0103 physical sciences
Homogeneous space
Physics::Atomic and Molecular Clusters
Condensed Matter::Strongly Correlated Electrons
Physical and Theoretical Chemistry
Axial symmetry
Hamiltonian (control theory)
Mathematical physics
Subjects
Details
- ISSN :
- 15499626 and 15499618
- Volume :
- 17
- Database :
- OpenAIRE
- Journal :
- Journal of Chemical Theory and Computation
- Accession number :
- edsair.doi.dedup.....2c4d57479e4a11ee072d6e74575d8d0f