140 citations · 1k across the 66 of their papers we have counts for
3 papers · 2 filters
Real-space Hubbard-corrected density functional theory
Sayan Bhowmik, Andrew J. Medford, Phanish Suryanarayana
We present an accurate and efficient framework for real-space Hubbard-corrected density functional theory. In particular, we obtain expressions for the energy, atomic forces, and s…
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…