Designing materials with advanced functionalities is the main focus of contemporary solid-
state physics and chemistry. Research efforts worldwide are funneled into a few high-end …

Atomistic simulations of chemical, biological and materials systems have become
increasingly precise and predictive owing to the development of accurate and efficient …

Hydrogen has been an essential element in the development of atomic, molecular and
condensed matter physics. It is predicted that hydrogen should have a metal state; however …

Water transported into Earth's interior by subduction strongly influences dynamics such as
volcanism and plate tectonics,,. Several recent studies have reported hydrous minerals to be …

Quantum crystals abound in the whole range of solid-state species. Below a certain
threshold temperature the physical behavior of rare gases (He 4 and Ne), molecular solids …

The metallization of high-pressure hydrogen, together with the associated molecular to
atomic transition, is one of the most important problems in the field of high-pressure physics …

We study the direct calculation of total energy derivatives for lattice dynamics and electron-
phonon coupling calculations using supercell matrices with nonzero off-diagonal elements …

Recent computational studies have predicted that rare-earth superhydrides are promising
high-temperature superconductors. Of these phases having very high hydrogen content (XH …

We present a 5-phase equation of state for elemental carbon which addresses a wide range
of density and temperature conditions: 3 g/cc< ρ< 20 g/cc, 0 K< T<∞. The phases …

A theoretical study is reported of the molecular-to-atomic transition in solid hydrogen at high
pressure. We use the diffusion quantum Monte Carlo method to calculate the static lattice …