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Basic statistics and variational concepts behind the reverse Monte Carlo technique

Da Silva, Fernando Luis Barroso LU ; Olivares-Rivas, W. and Colmenares, P. J. (2007) In Molecular Simulation 33(8). p.639-647
Abstract
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.
Please use this url to cite or link to this publication:
author
organization
publishing date
type
Contribution to journal
publication status
published
subject
keywords
reverse Monte Carlo, statistical mechanics, functional analysis, function, loss
in
Molecular Simulation
volume
33
issue
8
pages
639 - 647
publisher
Taylor & Francis
external identifiers
  • wos:000248941300004
  • scopus:34548132046
ISSN
0892-7022
DOI
10.1080/08927020701361884
language
English
LU publication?
yes
id
07f4b1d6-033e-4a3d-a5b1-ec0ceb648cdd (old id 691545)
date added to LUP
2007-12-06 11:51:30
date last changed
2017-01-01 04:26:32
@article{07f4b1d6-033e-4a3d-a5b1-ec0ceb648cdd,
  abstract     = {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.},
  author       = {Da Silva, Fernando Luis Barroso and Olivares-Rivas, W. and Colmenares, P. J.},
  issn         = {0892-7022},
  keyword      = {reverse Monte Carlo,statistical mechanics,functional analysis,function,loss},
  language     = {eng},
  number       = {8},
  pages        = {639--647},
  publisher    = {Taylor & Francis},
  series       = {Molecular Simulation},
  title        = {Basic statistics and variational concepts behind the reverse Monte Carlo technique},
  url          = {http://dx.doi.org/10.1080/08927020701361884},
  volume       = {33},
  year         = {2007},
}