The GW approximation in electronic structure theory has become a widespread tool for
predicting electronic excitations in chemical compounds and materials. In the realm of …

We study the gap closure with pressure of crystalline molecular hydrogen. The gaps are
obtained from grand-canonical quantum Monte Carlo methods properly extended to …

A hexagonal structure of solid molecular hydrogen with P 6 1 22 symmetry is calculated to
be more stable below about 200 GPa than the monoclinic C 2/c structure identified …

We present an accurate study of the static-nucleus electronic energy band gap of solid
molecular hydrogen at high pressure. The excitonic and quasiparticle gaps of the C 2/c, P c …

We study the electronic excitation spectra in solid molecular hydrogen (phase I) at ambient
temperature and 5-to 90-GPa pressures using quantum Monte Carlo methods and many …

Molecular quasiparticle and excitation energies determine essentially the spectral
characteristics measured in various spectroscopic experiments. Accurate prediction of these …

High-pressure hydrogen exhibits remarkable phenomena including the insulator-to-metal
(IM) transition; however, a complete resolution of its phase diagram is still an elusive goal …

Identifying the structures of high-pressure hydrogen has been one of the central goals in
high-pressure physics; however, it still presents a fundamental challenge because of the …

A quantitative understanding of the electronic excitations in nanostructures, especially
complex nanostructures, is crucial for making new-generation photovoltaic (PV) cells based …