36 citations · 165 across the 12 of their papers we have counts for
3 papers · 1 filter
Extending OpenKIM with an Uncertainty Quantification Toolkit for Molecular Modeling
Yonatan Kurniawan, Cody L. Petrie, Mark K. Transtrum +4
Atomistic simulations are an important tool in materials modeling. Interatomic potentials (IPs) are at the heart of such molecular models, and the accuracy of a model's predictions…
The OpenKIM Processing Pipeline: A Cloud-Based Automatic Materials Property Computation Engine
Daniel S. Karls, Matthew Bierbaum, Alexander A. Alemi +3
The Open Knowledgebase of Interatomic Models (OpenKIM) project is a framework intended to facilitate access to standardized implementations of interatomic models for molecular simu…
A spectral scheme for Kohn-Sham density functional theory of clusters
Amartya S. Banerjee, Ryan S. Elliott, Richard D. James
Starting from the observation that one of the most successful methods for solving the Kohn-Sham equations for periodic systems -- the plane-wave method -- is a spectral method base…