Basic statistics and variational concepts behind the reverse Monte Carlo technique

• We revise the statistical foundations of the reverse Monte Carlo ( RMC) technique by constructing the associated functional of a variational principle which incorporates, without any ad hoc assumptions, the inherent errors accompanying the simulation and the experimental data. We propose a Bayesian criteria for acceptance/rejection of configurations, in terms of the variations of the functional. The loss function and variational functional minimization approaches are compared.

Subject headings

NATURVETENSKAP  -- Kemi -- Teoretisk kemi (hsv//swe)

NATURAL SCIENCES  -- Chemical Sciences -- Theoretical Chemistry (hsv//eng)

Keyword

reverse Monte Carlo

statistical mechanics

functional analysis

function

loss

Publication and Content Type

art (subject category)

ref (subject category)