Literature DB >> 19566136

Quantum mechanics with the basis set guided by Ehrenfest trajectories: theory and application to spin-boson model.

Dmitrii V Shalashilin1.   

Abstract

In this article a method of numerical solution of the Schrodinger equation is proposed. The approach corrects the Ehrenfest approximation by using several trajectories/configurations with their amplitudes coupled within and across configurations, thus making the method formally exact. Accurate results are obtained for the spin-boson model with up to 2000 bath modes treated on fully quantum level without approximations.

Year:  2009        PMID: 19566136     DOI: 10.1063/1.3153302

Source DB:  PubMed          Journal:  J Chem Phys        ISSN: 0021-9606            Impact factor:   3.488


  1 in total

1.  Excited state non-adiabatic dynamics of large photoswitchable molecules using a chemically transferable machine learning potential.

Authors:  Simon Axelrod; Eugene Shakhnovich; Rafael Gómez-Bombarelli
Journal:  Nat Commun       Date:  2022-06-15       Impact factor: 17.694

  1 in total

北京卡尤迪生物科技股份有限公司 © 2022-2023.