Towards Ab-Initio Simulations of Crystalline Defects at the Exascale Using Spectral Quadrature Density Functional Theory Journal August, 2022
ExaTN: Scalable GPU-Accelerated High-Performance Processing of General Tensor Networks at Exascale Journal July, 2022
[Fe4S4] cubane in sulfite reductases: new insights into bonding properties and reactivity Journal July, 2022
Spectral quadrature for the first principles study of crystal defects: Application to magnesium Journal May, 2022
Learning to Scale the Summit: AI for Science on a Leadership Supercomputer Conference Paper May, 2022
Ab initio approaches to high-entropy alloys: a comparison of CPA, SQS, and supercell methods Journal May, 2022
Fast and Accurate Predictions of Total Energy for Solid Solution Alloys with Graph Convolutional Neural Networks Conference Paper March, 2022
Scaling SQL to the Supercomputer for Interactive Analysis of Simulation Data Conference Paper March, 2022
