210 citations · 1k across the 42 of their papers we have counts for
7 papers · 1 filter
Kohn-Sham accuracy from orbital-free density functional theory via -machine learning
Shashikant Kumar, Xin Jing, John E. Pask +2
We present a -machine learning model for obtaining Kohn-Sham accuracy from orbital-free density functional theory (DFT) calculations. In particular, we employ a machine learned…
Accuracy of Kohn-Sham density functional theory for warm- and hot-dense matter equation of state
Phanish Suryanarayana, Arpit Bhardwaj, Xin Jing +2
We study the accuracy of Kohn-Sham density functional theory (DFT) for warm- and hot-dense matter (WDM and HDM). Specifically, considering a wide range of systems, we perform accur…
High-order finite element method for atomic structure calculations
Ondřej Čertík, John E. Pask, Isuru Fernando +5
We introduce \texttt{featom}, an open source code that implements a high-order finite element solver for the radial Schrödinger, Dirac, and Kohn-Sham equations. The formulation acc…
Spectral-partitioned Kohn-Sham density functional theory
Babak Sadigh, Daniel Aberg, John Pask
We introduce a general, variational scheme applied to Kohn-Sham density functional theory that allows for partitioning of the ground-state density matrix into distinct spectral dom…
Version 2.0.0 -- SPARC: Simulation Package for Ab-initio Real-space Calculations
Boqin Zhang, Xin Jing, Qimen Xu +8
SPARC is an accurate, efficient, and scalable real-space electronic structure code for performing ab initio Kohn-Sham density functional theory calculations. Version 2.0.0 of the s…
GPU acceleration of local and semilocal density functional calculations in the SPARC electronic structure code
Abhiraj Sharma, Alfredo Metere, Phanish Suryanarayana +3
We present a GPU-accelerated version of the real-space SPARC electronic structure code for performing Kohn-Sham density functional theory calculations within the local density and…