Modelling a Bistable System Strongly Coupled to a Debye Bath: A Quasiclassical Approach Based on the Generalised Langevin Equation

• Autorzy: Stella L. , Ness H. , Lorenz C. D. , Kantorovich L.

Identyfikatory

DOI

10.12921/cmst.2017.0000006

• Języki publikacji: EN

Abstrakty

EN

Bistable systems present two degenerate metastable configurations separated by an energy barrier. Thermal or quantum fluctuations can promote the transition between the configurations at a rate which depends on the dynamical properties of the local environment (i.e., a thermal bath). In the case of classical systems, strong system-bath interaction has been successfully modelled by the Generalised Langevin Equation (GLE) formalism. Here we show that the efficient GLE algorithm introduced in Phys. Rev. B 89, 134303 (2014) can be extended to include some crucial aspect of the quantum fluctuations. In particular, the expected isotopic effect is observed along with the convergence of the quantum and classical transition rates in the strong coupling limit. Saturation of the transition rates at low temperature is also retrieved, in qualitative, yet not quantitative, agreement with the analytic predictions. The discrepancies in the tunnelling regime are due to an incorrect sampling close to the barrier top. The domain of applicability of the quasiclassical GLE is also discussed.

Słowa kluczowe

EN

generalised Langevin equation; quantum fluctuations; Debye bath; quantum transition rate

• Wydawca: Institute of Bioorganic Chemistry Scientific Publishers OWN, Polish Academy of Sciences
• Czasopismo: Computational Methods in Science and Technology
• Rocznik: 2017
• Tom: Vol. 23, No. 3
• Strony: 251--264
• Opis fizyczny: Bibliogr. 62 poz., rys.

Twórcy

autor

Stella L.

• Atomistic Simulation Centre, School of Mathematics and Physics Queen’s University Belfast, University Road, Belfast BT7 1NN, Northern Ireland, UK

autor

Ness H.

• Department of Physics, Faculty of Natural and Mathematical Sciences King’s College London, Strand, London WC2R 2LS, UK

autor

Lorenz C. D.

• Department of Physics, Faculty of Natural and Mathematical Sciences King’s College London, Strand, London WC2R 2LS, UK

autor

Kantorovich L.

• Department of Physics, Faculty of Natural and Mathematical Sciences King’s College London, Strand, London WC2R 2LS, UK

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Uwagi

PL

Opracowanie ze środków MNiSW w ramach umowy 812/P-DUN/2016 na działalność upowszechniającą naukę (zadania 2017).