Electronic structure calculations have been instrumental in providing many important
insights into a range of physical and chemical properties of various molecular and solid …

We present a Δ-machine learning model for obtaining Kohn–Sham accuracy from orbital-
free density functional theory (DFT) calculations. In particular, we employ a machine-learned …

We develop a framework for on-the-fly machine learned force field (MLFF) molecular
dynamics (MD) simulations of warm dense matter (WDM). In particular, we employ an MLFF …

To accelerate the iterative diagonalization of electronic structure calculations, we propose a
new inexact shift-and-invert (ISI) preconditioning method. The key idea is to improve shift …

We present an efficient real space formalism for hybrid exchange-correlation functionals in
generalized Kohn–Sham density functional theory (DFT). In particular, we develop an …

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 …

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 …

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 …

Computational modeling and simulation have become indispensable scientific tools in
virtually all areas of chemical, biomolecular, and materials systems research. Computation …