DFT-FE 1.0: A massively parallel hybrid CPU-GPU density functional theory code using finite-element discretization Journal November, 2022
Good Vibrations: Calculating Excited-State Frequencies Using Ground-State Self-Consistent Field Models Journal November, 2022
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
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
