Metal-insulator transitions are accompanied by huge resistivity changes, even over tens of
orders of magnitude, and are widely observed in condensed-matter systems. This article …

A generalization of the local density approximation (LDA) method for systems with strong
Coulomb correlations is described which gives a correct description of the Mott insulators …

The solar-driven water splitting process is highly attractive for alternative energy utilization,
while developing efficient, earth-abundant, bifunctional catalysts for both oxygen evolution …

Calculations of ground-state and excited-state properties of materials have been one of the
major goals of condensed matter physics. Ground-state properties of solids have been …

An important property with any new material is the band gap. Standard density functional
theory methods grossly underestimate band gaps. This is known as the band gap problem …

A self-consistent scheme for determining the optimal fraction of exact exchange for full-range
hybrid functionals is presented and applied to the calculation of band gaps and dielectric …

The positions of electronic band edges are one important metric for determining a material's
capability to function in a solar energy conversion device that produces fuels from sunlight …

The key of syngas (a mixture of CO and H2) chemistry lies in controlled dissociative
activation of CO and C–C coupling. We demonstrate here that a bifunctional catalyst of …

The accurate prediction of the electronic properties of materials at a low computational
expense is a necessary condition for the development of effective high-throughput quantum …

We present a new kind of self-consistent GW approximation based on the all-electron, full-
potential linear muffin-tin orbital method. By iterating the eigenfunctions of the GW …