6533b7d8fe1ef96bd1269757
RESEARCH PRODUCT
Dynamical mean field theory: an efficient method to study surface diffusion coefficients
S. C. YingT. HjeltT. HjeltJuha MerikoskiJuha MerikoskiTapio Ala-nissilaTapio Ala-nissilaI. VattulainenI. Vattulainensubject
PhysicsSurface diffusionMonte Carlo methodThermodynamicsSurfaces and InterfacesCondensed Matter PhysicsMeasure (mathematics)Surfaces Coatings and FilmsDynamical mean field theoryTRACERMaterials ChemistryStatistical physicsLimit (mathematics)Direct evaluationDiffusion (business)description
Abstract We test the accuracy of the dynamical mean field theory (DMF) developed recently for the collective and tracer diffusion coefficients D C and D T , respectively, by Monte Carlo simulations of two very strongly interacting model systems. The deviation of the DMF results from the true hydrodynamic diffusion coefficients is a measure of memory effects, which are not fully accounted for in DMF. In the cases studied here, DMF predicts the behavior of both D C and D T accurately, while the memory effects are found to be most pronounced at low temperatures, and at high coverages and stronger interactions. Nevertheless, the computational cost of DMF is just a fraction of what is needed for a direct evaluation of D C and D T in the hydrodynamical limit.
| year | journal | country | edition | language |
|---|---|---|---|---|
| 1998-05-01 | Surface Science |