Every day, density‐functional theory (DFT) is routinely applied to computational modeling of
molecules and materials with the expectation of high accuracy. However, in certain …

Density functional theory (DFT) is the most widely-used electronic structure approximation
across chemistry, physics, and materials science. Every year, thousands of papers report …

Kohn–Sham density-functional theory (DFT), the predominant framework for electronic
structure computations in chemistry today, has undergone considerable evolution in the past …

Post-self-consistent dispersion corrections are now the norm when applying density-
functional theory to systems where non-covalent interactions play an important role …

Targeted covalent inhibitor drugs require computational methods that go beyond simple
molecular‐mechanical force fields in order to model the chemical reactions that occur when …

Develo** highly effective nonlinear optical (NLO) materials is a cutting-edge field of study.
The desirability of promising NLO materials for optoelectronic and electronic applications …

This work assesses the performance of the recently proposed global natural orbital
functional (GNOF) against the charge delocalization error. GNOF provides a good balance …

The charge delocalization error, besides nondynamic correlation, has been a major
challenge to density functional theory. Contemporary functionals undershoot the …

Fabrication of stable NLO materials is highly demanding because of their numerous
applications in optoelectronic and optical devices. This research attempts to theoretically …

Screened range-separated hybrid (SRSH) functionals within generalized Kohn-Sham
density functional theory (GKS-DFT) have been shown to restore a general 1/(r ɛ) …