Literature DB >> 16161558

LAND-map, a linearized approach to nonadiabatic dynamics using the mapping formalism.

S Bonella1, D F Coker.   

Abstract

We present a new approach for calculating quantum time correlation functions for systems whose dynamics exhibits relevant nonadiabatic effects. The method involves partial linearization of the full quantum path-integral expression for the time correlation function written in the nonadiabatic mapping Hamiltonian formalism. Our analysis gives an algorithm which is both numerically efficient and accurate as we demonstrate in test calculations on the spin-boson model where we find results in good agreement with exact calculations. The accuracy of our new approach is comparable to that of calculations performed using other approximate methods over a relatively broad range of model parameters. However, our method converges relatively quickly when compared with most alternative schemes. These findings are very encouraging in view of the application of the new method for studying realistic nonadiabatic model problems in the condensed phase.

Year:  2005        PMID: 16161558     DOI: 10.1063/1.1896948

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


  3 in total

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Authors:  Ying Yuan; Jicun Li; Xin-Zheng Li; Feng Wang
Journal:  J Chem Phys       Date:  2018-05-14       Impact factor: 3.488

2.  On the exact continuous mapping of fermions.

Authors:  Andrés Montoya-Castillo; Thomas E Markland
Journal:  Sci Rep       Date:  2018-08-28       Impact factor: 4.379

Review 3.  Nonadiabatic effects in electronic and nuclear dynamics.

Authors:  Martin P Bircher; Elisa Liberatore; Nicholas J Browning; Sebastian Brickel; Cornelia Hofmann; Aurélien Patoz; Oliver T Unke; Tomáš Zimmermann; Majed Chergui; Peter Hamm; Ursula Keller; Markus Meuwly; Hans-Jakob Woerner; Jiří Vaníček; Ursula Rothlisberger
Journal:  Struct Dyn       Date:  2018-01-09       Impact factor: 2.920

  3 in total

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