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

This article reviews the basic theoretical aspects of graphene, a one-atom-thick allotrope of
carbon, with unusual two-dimensional Dirac-like electronic excitations. The Dirac electrons …

Accelerating the discovery of advanced materials is essential for human welfare and
sustainable, clean energy. In this paper, we introduce the Materials Project (www …

We report re-optimization of a recently proposed long-range corrected (LC) hybrid density
functional [J.-D. Chai and M. Head-Gordon, J. Chem. Phys., 2008, 128, 084106] to include …

Carbon allotropes have contributed to all aspects of people's lives throughout human
history. As emerging carbon-based low-dimensional materials, graphyne family members …

A scheme within density functional theory is proposed that provides a practical way to
generalize to unrestricted geometries the method applied with some success to layered …

A comprehensive study is undertaken to assess the nonempirical meta-generalized gradient
approximation (MGGA) of Tao, Perdew, Staroverov, and Scuseria (TPSS) against 14 …

We report ab initio calculations of the phonon dispersion relations of the single-layer and
bulk dichalcogenides MoS 2 and WS 2. We explore in detail the behavior of the Raman …

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 …

Kohn-Sham density functional theory (DFT) has become established as an indispensable
tool for investigating aqueous systems of all kinds, including those important in chemistry …