Surface diffusion within the Caldeira-Leggett formalism

Surface diffusion is described in terms of the intermediate scattering function in the time domain and reciprocal space. Two extreme time regimes are analyzed, ballistic (very short times) and Brownian or diffusive (very long times). This open dynamics is studied from the master equation for the red...

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Bibliographic Details
Published in:Physical chemistry chemical physics : PCCP 2022-07, Vol.24 (26), p.15871-1589
Main Authors: Torres-Miyares, E. E, Rojas-Lorenzo, G, Rubayo-Soneira, J, Miret-Artés, S
Format: Article
Language:English
Subjects:
Adsorbates
Bosons
Coherence length
Density
Diffusion
Fermions
Flat surfaces
Formalism
Numerical analysis
Scattering functions
Surface diffusion
Wave functions
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Summary:Surface diffusion is described in terms of the intermediate scattering function in the time domain and reciprocal space. Two extreme time regimes are analyzed, ballistic (very short times) and Brownian or diffusive (very long times). This open dynamics is studied from the master equation for the reduced density matrix within the Caldeira-Leggett formalism. Several characteristic magnitudes in this decoherence process such as the coherence length, ensemble width and purity of the density matrix are analyzed. Furthermore, for flat surfaces, the surface diffusion is considered for the Schrödinger cat states and identical adsorbates or adparticles, bosons and fermions. The analytical results are compared with those issued from solving the Lindblad master equation through the stochastic wave function method. This numerical analysis is extended to be applied to corrugated surfaces. Intermediate scattering function for a light adsorbate considered to be distinguishable (black solid curve), boson (blue dashed curve) and fermion (red dotted curve).
ISSN:1463-9076
1463-9084
DOI:10.1039/d2cp01579j