Machine learning models are poised to make a transformative impact on chemical sciences
by dramatically accelerating computational algorithms and amplifying insights available from …

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 …

Orbital-free density functional theory (OFDFT) is a quantum chemistry formulation that has a
lower cost scaling than the prevailing Kohn–Sham DFT, which is increasingly desired for …

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 …

Dislocations play a vital role in the mechanical behavior of crystalline materials during
deformation. To capture dislocation phenomena across all relevant scales, a multiscale …

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 …

We present a field theoretic derivation for the free energy of the electrolyte solution. A
reference system is introduced to describe non-electrostatic interactions, notably hard …

Interfaces, the boundary that separates two or more chemical compositions and/or phases of
matter, alters basic chemical and physical properties including the thermodynamics of …

Since the seminal studies of Thomas and Fermi, researchers in the Density-Functional
Theory (DFT) community are searching for accurate electron density functionals. Arguably …