There is a pressing global need to increase the use of renewable energy sources and limit
greenhouse gas emissions. Towards this goal, highly efficient and molecularly selective …

The precise stacking of different two-dimensional (2D) structures such as graphene and
MoS2 has reinvigorated the field of 2D materials, revealing exotic phenomena at their …

Interlayer organic cations in quasi-two-dimensional halide perovskites are a versatile tuning
vehicle for the optoelectronic properties of these complex systems, but chemical intuition for …

The GW method is widely used for calculating the electronic band structure of materials. The
high computational cost of GW algorithms prohibits their application to many systems of …

GW is an accurate method for computing electron addition and removal energies of
molecules and solids. In a conventional GW implementation, however, its computational cost …

Plasmonic photocatalysis uses the light-induced resonant oscillation of free electrons in a
metal nanoparticle to concentrate optical energy for driving chemical reactions. By altering …

Many-body perturbation theory is a powerful method to simulate electronic excitations in
molecules and materials starting from the output of density functional theory calculations. By …

As we approach the exascale computing era, the focused understanding of power
consumption and its overall constraint on HPC architectures and applications are becoming …

We present a theoretical prediction of a phonon-mediated two-gap superconductivity in
infinite-layer nickelates Nd 1− x Sr x NiO 2 by performing ab initio GW and GW perturbation …

The origin of a ubiquitous bosonic coupling feature in the photoemission spectra of high-T c
cuprates, an energy-momentum dispersion “kink” observed at∼ 70 meV binding energy …