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
Ab initio approaches to high-entropy alloys: a comparison of CPA, SQS, and supercell methods Journal May, 2022
Learning to Scale the Summit: AI for Science on a Leadership Supercomputer Conference Paper May, 2022
Spectral quadrature for the first principles study of crystal defects: Application to magnesium... Journal May, 2022
Quantum Computing Systems and Software for High-energy Physics Research... Conference Paper March, 2022
Fast and Accurate Predictions of Total Energy for Solid Solution Alloys with Graph Convolutional Neural Networks... Conference Paper March, 2022