Mean-field electronic structure methods like Hartree–Fock, semilocal density functional
approximations, or semiempirical molecular orbital (MO) theories do not account for long …

Noncovalent van der Waals (vdW) or dispersion forces are ubiquitous in nature and
influence the structure, stability, dynamics, and function of molecules and materials …

The recently proposed r 2 SCAN meta-generalized-gradient approximation (mGGA) of
Furness and co-workers is used to construct an efficient composite electronic-structure …

The sixth blind test of organic crystal structure prediction (CSP) methods has been held, with
five target systems: a small nearly rigid molecule, a polymorphic former drug candidate, a …

Since its formal inception in 1964–1965, Kohn-Sham density-functional theory (KS-DFT) has
become the most popular electronic structure method in computational physics and …

A density functional theory (DFT) that accounts for van der Waals (vdW) interactions in
condensed matter, materials physics, chemistry, and biology is reviewed. The insights that …

Q uantum ESPRESSO is an integrated suite of open-source computer codes for quantum
simulations of materials using state-of-the-art electronic-structure techniques, based on …

A 10-parameter, range-separated hybrid (RSH), generalized gradient approximation (GGA)
density functional with nonlocal correlation (VV10) is presented. Instead of truncating the …

The development of van der Waals density functional approximations (vdW-DFAs) has
gained considerable interest over the past decade. While in a strictest sense, energy …

Electron dispersion forces play a crucial role in determining the structure and properties of
biomolecules, molecular crystals, and many other systems. However, an accurate …