38 citations · 64 across the 6 of their papers we have counts for
6 papers
Adaptive design of experiments methodology for noise resistance with unreplicated experiments
Lucas Caparini, Gwynn J. Elfring, Mauricio Ponga
A new gradient-based adaptive sampling method is proposed for design of experiments applications which balances space filling, local refinement, and error minimization objectives w…
Accurate approximations of density functional theory for large systems with applications to defects in crystalline solids
Kaushik Bhattacharya, Vikram Gavini, Michael Ortiz +2
This chapter presents controlled approximations of Kohn-Sham density functional theory (DFT) that enable very large scale simulations. The work is motivated by the study of defects…
MXE: A package for simulating long-term diffusive mass transport phenomena in nanoscale systems
Juan Pedro Mendez, Mauricio Ponga
We present a package to simulate long-term diffusive mass transport in systems with atomic scale resolution. The implemented framework is based on a non-equilibrium statistical the…
Large scale ab-initio simulations of dislocations
Mauricio Ponga, Kaushik Bhattacharya, Michael Ortiz
We present a novel methodology to compute relaxed dislocations core configurations, and their energies in crystalline metallic materials using large-scale \emph{ab-intio} simulatio…
A new approach for electronic heat conduction in molecular dynamics simulations
Mohammad W. Ullah, Mauricio Ponga
We present a new approach for the two-temperature molecular dynamics (MD) model for coupled simulations of electronic and phonon heat conduction in nanoscale systems. The proposed…
Proliferation of Twinning in HCP Metals: Application to Magnesium
Dingyi Sun, Mauricio Ponga, Kaushik Bhattacharya +1
Plastic deformation of metallic alloys usually takes place through slip, but occasionally involves twinning. In particular, twinning is important in hexagonal close packed material…