4 papers · 1 filter
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…
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…
Spectral scheme for atomic structure calculations in density functional theory
Sayan Bhowmik, John E. Pask, Andrew J. Medford +1
We present a spectral scheme for atomic structure calculations in pseudopotential Kohn-Sham density functional theory. In particular, after applying an exponential transformation o…
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…