711 citations · 2.4k across the 77 of their papers we have counts for
3 papers · 1 filter
Analysis of an optimization-based atomistic-to-continuum coupling method for point defects
Derek Olson, Alexander V. Shapeev, Pavel Bochev +1
We formulate and analyze an optimization-based Atomistic-to-Continuum (AtC) coupling method for problems with point defects. Near the defect core the method employs a potential-bas…
Analysis of Transition State Theory Rates upon Spatial Coarse-Graining
Andrew Binder, Mitchell Luskin, Danny Perez +1
Spatial multiscale methods have established themselves as useful tools for extending the length scales accessible by conventional statics (i.e., zero temperature molecular dynamics…
Accuracy of computation of crystalline defects at finite temperature
Alexander V. Shapeev, Mitchell Luskin
The present paper aims at developing a theory of computation of crystalline defects at finite temperature. In a one-dimensional setting we introduce Gibbs distributions correspondi…