The need for accurate calculations on atoms and diatomic molecules is motivated by the
opportunities and challenges of such studies. The most commonly used approach for all …

We present a new efficient way to perform hybrid density functional theory (DFT)-based
electronic structure calculations. The new method uses an interpolative separable density …

Hybrid functionals have proven to be of immense practical value in density-functional-theory
calculations. While they are often thought to be a heuristic construct, it has been established …

Kohn–Sham density functional theory (DFT) is the most widely used electronic structure
theory. Despite significant progress in the past few decades, the numerical solution of Kohn …

We extend our recently developed sparse-stochastic fragmented exchange formalism for
ground-state near-gap hybrid DFT to calculate absorption spectra within linear-response …

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 …

Density functional theory (DFT) calculations using hybrid exchange–correlation functionals
have been shown to provide an accurate description of the electronic structures of …

A new, very fast, implementation of the exact (Fock) exchange operator for electronic-
structure calculations within the plane-wave pseudopotential method is described and …

In the previous paper of this series [Ko, H.-Y. et al. J. Chem. Theory Comput. 2020, 16, 3757–
3785], we presented a theoretical and algorithmic framework based on a localized …

High-throughput electronic structure calculations (often performed using density functional
theory (DFT)) play a central role in screening existing and novel materials, sampling …