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Journal article
A THEORETICAL EXAMINATION OF DIFFUSIVE MOLECULAR DYNAMICS
SIAM journal on applied mathematics, v 76(6), pp 2175-2195
01 Jan 2016
Abstract
Diffusive molecular dynamics is a novel model for materials incorporating atomistic resolution and reaching diffusive time scales. The main ideas of diffusive molecular dynamics are to first minimize an approximate variational Gaussian free energy of the system with respect to the mean atomic coordinates (averaging over many vibrational periods), and to then perform a diffusive step where atoms and vacancies (or two species in a binary alloy) flow on a diffusive time scale via a master equation. We present a mathematical framework for studying this algorithm based on relative entropy, also known as the Kullback-Leibler divergence. This adds flexibility in how the algorithm is implemented and interpreted. We then compare our formulation, relying on relative entropy and absolute continuity of measures, to existing formulations and find agreement.
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Details
- Title
- A THEORETICAL EXAMINATION OF DIFFUSIVE MOLECULAR DYNAMICS
- Creators
- G. Simpson - Drexel UniversityM. Luskin - Univ Minnesota, Sch Math, Minneapolis, MN 55455 USAD. J. Srolovitz - University of Pennsylvania
- Publication Details
- SIAM journal on applied mathematics, v 76(6), pp 2175-2195
- Publisher
- Siam Publications
- Number of pages
- 21
- Grant note
- DE-SC0012733 / U.S. Department of Energy; United States Department of Energy (DOE)
- Resource Type
- Journal article
- Language
- English
- Academic Unit
- Mathematics
- Web of Science ID
- WOS:000391840300003
- Scopus ID
- 2-s2.0-85007140048
- Other Identifier
- 991019173983604721
InCites Highlights
Data related to this publication, from InCites Benchmarking & Analytics tool:
- Collaboration types
- Domestic collaboration
- Web of Science research areas
- Mathematics, Applied