SpecSwap RMC: A novel reverse Monte Carlo approach using a discrete configuration space and pre-computed properties - Physics > Data Analysis, Statistics and ProbabilityReportar como inadecuado




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Abstract: We present a novel approach to reverse Monte Carlo RMC modeling,SpecSwap-RMC, which makes use of pre-computed property data from a discreteconfiguration space replacing atomistic moves with swap moves of contributionsto a sample-set representing the average, or summed property. The approach isparticularly suitable for disordered systems and properties which requiresignificant computer time to compute. We demonstrate the approach by fittingjointly and separately the EXAFS signal and x-ray absorption spectrum XAS ofice Ih using as SpecSwap sample-set 80 configurations from a space of 1382local structures with associated pre-computed spectra. As an additionaldemonstration we compare SpecSwap and FEFFIT fits of EXAFS data on crystallinecopper finding excellent agreement.



Autor: Mikael Leetmaa, Kjartan Thor Wikfeldt, Lars G. M. Pettersson Stockholm University, Fysikum

Fuente: https://arxiv.org/



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