Photocatalytic water splitting (PWS) is an up-and-coming technology for generating
sustainable fuel using light energy. Significant progress has been made in the develo** of …

ABINIT is a package whose main program allows one to find the total energy, charge
density, electronic structure and many other properties of systems made of electrons and …

Photocatalytic water splitting using sunlight is a promising technology capable of providing
high energy yield without pollutant byproducts. Herein, we review various aspects of this …

Recent first-principles approaches to semiconductors are reviewed, with an emphasis on
theoretical insight into emerging materials and in silico exploration of as-yet-unreported …

Light-field driven charge motion links semiconductor technology to electric fields with
attosecond temporal control. Motivated by ultimate-speed electron-based signal processing …

In density functional theory, traditional explicit density functionals such as the local density
approximation and generalized gradient approximations cannot accurately predict the band …

Attosecond metrology sensitive to sub-optical-cycle electronic and structural dynamics is
opening up new avenues for ultrafast spectroscopy of condensed matter. Using intense …

We present a general scheme of range-separated hybrid functionals in which the mixing
parameters of Fock exchange are fully nonempirical and determined solely from the …

The tunability of the optical properties of lead halide perovskite nanocrystals makes them
highly appealing for applications. Halide anion exchange and quantum confinement enable …

High-quality defect-free lonsdaleite Si and Ge can now be grown on hexagonal nanowire
substrates. These hexagonal phases of group-IV semiconductors have been predicted to …