Literature DB >> 23848868

Dynamical steps that bridge piecewise adiabatic shapes in the exact time-dependent potential energy surface.

Ali Abedi1, Federica Agostini, Yasumitsu Suzuki, E K U Gross.   

Abstract

We study the exact time-dependent potential energy surface (TDPES) in the presence of strong nonadiabatic coupling between the electronic and nuclear motion. The concept of the TDPES emerges from the exact factorization of the full electron-nuclear wave function [A. Abedi, N. T. Maitra, and E. K. U. Gross, Phys. Rev. Lett. 105, 123002 (2010)]. Employing a one-dimensional model system, we show that the TDPES exhibits a dynamical step that bridges between piecewise adiabatic shapes. We analytically investigate the position of the steps and the nature of the switching between the adiabatic pieces of the TDPES.

Year:  2013        PMID: 23848868     DOI: 10.1103/PhysRevLett.110.263001

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


  6 in total

Review 1.  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

2.  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

3.  Case studies of the time-dependent potential energy surface for dynamics in cavities.

Authors:  Phillip Martinez; Bart Rosenzweig; Norah M Hoffmann; Lionel Lacombe; Neepa T Maitra
Journal:  J Chem Phys       Date:  2021-01-07       Impact factor: 3.488

4.  Signatures of Conical Intersection Dynamics in the Time-Resolved Photoelectron Spectrum of Furan: Theoretical Modeling with an Ensemble Density Functional Theory Method.

Authors:  Michael Filatov; Seunghoon Lee; Hiroya Nakata; Cheol-Ho Choi
Journal:  Int J Mol Sci       Date:  2021-04-20       Impact factor: 5.923

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

Review 6.  Nonadiabatic dynamics: The SHARC approach.

Authors:  Sebastian Mai; Philipp Marquetand; Leticia González
Journal:  Wiley Interdiscip Rev Comput Mol Sci       Date:  2018-05-09
  6 in total

北京卡尤迪生物科技股份有限公司 © 2022-2023.