Literature DB >> 25615322

Is the molecular Berry phase an artifact of the Born-Oppenheimer approximation?

Seung Kyu Min1, Ali Abedi2, Kwang S Kim3, E K U Gross2.   

Abstract

We demonstrate that the molecular Berry phase and the corresponding nonanalyticity in the electronic Born-Oppenheimer wave function is, in general, not a true topological feature of the exact solution of the full electron-nuclear Schrödinger equation. For a numerically exactly solvable model we show that a nonanalyticity, and the associated geometric phase, only appear in the limit of infinite nuclear mass, while a perfectly smooth behavior is found for any finite nuclear mass.

Year:  2014        PMID: 25615322     DOI: 10.1103/PhysRevLett.113.263004

Source DB:  PubMed          Journal:  Phys Rev Lett        ISSN: 0031-9007            Impact factor:   9.161


  5 in total

1.  Atoms and molecules in cavities, from weak to strong coupling in quantum-electrodynamics (QED) chemistry.

Authors:  Johannes Flick; Michael Ruggenthaler; Heiko Appel; Angel Rubio
Journal:  Proc Natl Acad Sci U S A       Date:  2017-03-08       Impact factor: 11.205

Review 2.  Coupled- and Independent-Trajectory Approaches Based on the Exact Factorization Using the PyUNIxMD Package.

Authors:  Tae In Kim; Jong-Kwon Ha; Seung Kyu Min
Journal:  Top Curr Chem (Cham)       Date:  2022-01-27

3.  Exact Factorization Adventures: A Promising Approach for Non-Bound States.

Authors:  Evaristo Villaseco Arribas; Federica Agostini; Neepa T Maitra
Journal:  Molecules       Date:  2022-06-22       Impact factor: 4.927

4.  Conditional Wave Function Theory: A Unified Treatment of Molecular Structure and Nonadiabatic Dynamics.

Authors:  Guillermo Albareda; Kevin Lively; Shunsuke A Sato; Aaron Kelly; Angel Rubio
Journal:  J Chem Theory Comput       Date:  2021-11-09       Impact factor: 6.006

5.  A Photochemical Reaction in Different Theoretical Representations.

Authors:  Lea M Ibele; Basile F E Curchod; Federica Agostini
Journal:  J Phys Chem A       Date:  2022-02-14       Impact factor: 2.781

  5 in total

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