Name
Abstract | ||
|---|---|---|
Diffusive molecular dynamics is a novel model for materialsincorporating atomistic resolution and reaching diffusive timescales. The main ideas of diffusive molecular dynamics are tofirst minimize an approximate variational Gaussian free energy ofthe system with respect to the mean atomic coordinates (averagingover many vibrational periods), and to then perform a diffusive stepwhere atoms and vacancies (or two species in a binary alloy) flow ona diffusive time scale via a master equation. We present amathematical framework for studying this algorithm based onrelative entropy, also known as the Kullback--Leibler divergence.This adds flexibility in how the algorithm is implemented andinterpreted. We then compare our formulation, relying on relativeentropy and absolute continuity of measures, to existingformulations and find agreement. |
Year | DOI | Venue |
|---|---|---|
2016 | 10.1137/15M1024858 | SIAM Journal of Applied Mathematics |
Keywords | Field | DocType |
molecular dynamics,diffusive,relative entropy | Statistical physics,Absolute continuity,Flow (psychology),Atom,Gaussian,Molecular dynamics,Classical mechanics,Master equation,Kullback–Leibler divergence,Physics,Binary number | Journal |
Volume | Issue | ISSN |
76 | 6 | 0036-1399 |
Citations | PageRank | References |
1 | 0.63 | 6 |
Authors | ||
3 | ||
Name | Order | Citations | PageRank |
|---|---|---|---|
| Gideon Simpson | 1 | 28 | 8.67 |
| Mitchell Luskin | 2 | 124 | 23.89 |
| David J. Srolovitz | 3 | 5 | 3.08 |