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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.
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author
; and
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
additional info
The information about affiliations in this record was updated in December 2015. The record was previously connected to the following departments: Theoretical Chemistry (S) (011001039)
id
07f4b1d6-033e-4a3d-a5b1-ec0ceb648cdd (old id 691545)
date added to LUP
2016-04-01 11:41:08
date last changed
2023-01-02 21:53:10
@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}},
  keywords     = {{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}},
  doi          = {{10.1080/08927020701361884}},
  volume       = {{33}},
  year         = {{2007}},
}