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Basic statistics an...
Basic statistics and variational concepts behind the reverse Monte Carlo technique
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- Da Silva, Fernando Luis Barroso (author)
- Lund University,Lunds universitet,Beräkningskemi,Enheten för fysikalisk och teoretisk kemi,Kemiska institutionen,Institutioner vid LTH,Lunds Tekniska Högskola,Computational Chemistry,Physical and theoretical chemistry,Department of Chemistry,Departments at LTH,Faculty of Engineering, LTH
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Olivares-Rivas, W. (author)
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Colmenares, P. J. (author)
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(creator_code:org_t)
- Informa UK Limited, 2007
- 2007
- English.
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In: Molecular Simulation. - : Informa UK Limited. - 0892-7022 .- 1029-0435. ; 33:8, s. 639-647
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http://dx.doi.org/10...
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Abstract
Subject headings
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- 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)
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