210 citations · 1k across the 42 of their papers we have counts for
44 papers
Highly Parallel Real-Space Random Phase Approximation Using Lanczos Quadrature and Interpolation
Abir Haque, Edmond Chow, Shikhar Shah +3
We present a highly parallelizable, matrix-free, real-space method for computing the random phase approximation (RPA) correlation energy within Kohn-Sham density functional theory.…
Informing spectral models for dense plasmas with K-edge absorption measurements of warm dense copper
T. Cordova, E. V. Marley, D. A. Chin +14
Warm dense matter remains a challenging regime to characterize experimentally and to model with predictive accuracy. Recent experimental platforms have been developed to generate,…
Ab initio study of strain-driven vacancy clustering in aluminum
Sayan Bhowmik, Abhiraj Sharma, Andrew J. Medford +2
We present a first principles investigation of strain-driven vacancy clustering in aluminum. Specifically, we perform Kohn-Sham density functional theory calculations to study the…
Random Phase Approximation Correlation Energy using Real-Space Density Functional Perturbation Theory
Boqin Zhang, Shikhar Shah, John E. Pask +2
We present a real-space method for computing the random phase approximation (RPA) correlation energy within Kohn-Sham density functional theory, leveraging the low-rank nature of t…
GPU acceleration of hybrid functional calculations in the SPARC electronic structure code
Xin Jing, Abhiraj Sharma, John E. Pask +1
We present a GPU-accelerated version of the real-space SPARC electronic structure code for performing hybrid functional calculations in generalized Kohn-Sham density functional the…
Shock Hugoniot calculations using on-the-fly machine learned force fields with ab initio accuracy
Shashikant Kumar, John E. Pask, Phanish Suryanarayana
We present a framework for computing the shock Hugoniot using on-the-fly machine learned force field (MLFF) molecular dynamics simulations. In particular, we employ an MLFF model b…