Kohn–Sham Density Functional Theory (KSDFT) is the most widely used electronic structure
method in chemistry, physics, and materials science, with thousands of calculations cited …

The electron density determines all properties of a system of nuclei and electrons. It is both
computable and observable. Its topology allows gaining insight into the mechanisms of …

Orbital-free density functional theory (OFDFT) is both grounded in quantum physics and
suitable for direct simulation of thousands of atoms. This article describes the application of …

Abstract Machine learning (ML) methods have recently been increasingly widely used in
quantum chemistry. While ML methods are now accepted as high accuracy approaches to …

We demonstrate a convolutional neural network trained to reproduce the Kohn–Sham
kinetic energy of hydrocarbons from an input electron density. The output of the network is …

We present an efficient computational approach to perform real-space electronic structure
calculations using an adaptive higher-order finite-element discretization of Kohn–Sham …

We propose a nonlocal kinetic energy density functional (KEDF) for semiconductors based
on the expected asymptotic behavior of its susceptibility function. The KEDF's kernel …

A simple, unconventional, nonempirical, constraint-based orbital-free generalized gradient
approximation (GGA) noninteracting kinetic energy density functional is presented along …

Solving the Euler equation which corresponds to the energy minimum of a density functional
expressed in orbital-free form involves related but distinct computational challenges. One is …

Orbital-free density functional theory (OF-DFT) is an electronic structure method with a low
computational cost that scales linearly with the number of simulated atoms, making it …