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 …

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 …

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 …

Orbital-free density functional theory (OF-DFT) promises to describe the electronic structure
of very large quantum systems, being its computational cost linear with the system size …

In the quest for accurate approximations of the noninteracting kinetic energy functional as a
functional of the electronic density, two different paths are usually employed: semilocal …

We consider kinetic energy functionals that depend, beside the usual semilocal quantities
(density, gradient, Laplacian of the density), on a generalized Yukawa potential, that is the …

We visualize the Kohn-Sham kinetic energy density (KED) and the ingredients—the electron
density, its gradient, and Laplacian—used to construct orbital-free models of it, for the AE6 …

The scaling of neutral atoms to large Z, combining periodicity with a gradual trend to
homogeneity, is a fundamental probe of density functional theory, one that has driven recent …

Though calculations based on density functional theory (DFT) are used remarkably widely in
chemistry, physics, materials science, and biomolecular research and though the modern …

A new density functional for the total kinetic energy in the generalized gradient
approximation is developed through an enhancement factor that leads to the correct …