Accurate knowledge of the properties of hydrogen at high compression is crucial for
astrophysics (eg, planetary and stellar interiors, brown dwarfs, atmosphere of compact stars) …

We develop a framework for on-the-fly machine learned force field molecular dynamics
simulations based on the multipole featurization scheme that overcomes the bottleneck with …

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 …

We present a spectral scheme for atomic structure calculations in pseudopotential Kohn-
Sham density functional theory. In particular, after applying an exponential transformation of …

A new real space HAADF simulation method was described in detail and a Real Space-
STEM software was developed based on the new simulation method. The algorithm 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 …

We present a formalism for developing cyclic and helical symmetry-informed machine
learned force fields (MLFFs). In particular, employing the smooth overlap of atomic positions …

We introduce an efficient finite-element approach for large-scale real-space pseudopotential
density functional theory (DFT) calculations incorporating noncollinear magnetism and spin …

This paper, from an educational perspective, examines the transition to the Internet of
Everything and the increasing demands on data and computing infrastructure. It focuses on …