Journal article
Relative entropy as a universal metric for multiscale errors
Physical review. E, Statistical, nonlinear, and soft matter physics, v 81(6 Pt 1), 060104
Jun 2010
PMID: 20866366
Featured in Collection : UN Sustainable Development Goals @ Drexel
Abstract
We show that the relative entropy, Srel, suggests a fundamental indicator of the success of multiscale studies, in which coarse-grained (CG) models are linked to first-principles (FP) ones. We demonstrate that Srel inherently measures fluctuations in the differences between CG and FP potential energy landscapes, and develop a theory that tightly and generally links it to errors associated with coarse graining. We consider two simple case studies substantiating these results, and suggest that Srel has important ramifications for evaluating and designing coarse-grained models.
Metrics
Details
- Title
- Relative entropy as a universal metric for multiscale errors
- Creators
- Aviel Chaimovich - University of California, Santa BarbaraM Scott Shell - University of California, Santa Barbara
- Publication Details
- Physical review. E, Statistical, nonlinear, and soft matter physics, v 81(6 Pt 1), 060104
- Publisher
- Cold Spring Harbor Press
- Resource Type
- Journal article
- Language
- English
- Academic Unit
- Chemical and Biological Engineering
- Web of Science ID
- WOS:000279338700001
- Scopus ID
- 2-s2.0-77954232282
- Other Identifier
- 991021010945104721
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InCites Highlights
Data related to this publication, from InCites Benchmarking & Analytics tool:
- Web of Science research areas
- Physics, Fluids & Plasmas
- Physics, Mathematical