Hydrogen and helium are the most abundant elements in the Universe. They are also, in
principle, the most simple. Nonetheless, they display remarkable properties under extreme …

Up to this point, the electronic structure method to calculate the ab initio forces rIh jHej i was
not speci ed in detail. It is immediately clear that ab initio molecular dynamics is not tied to …

Hydrogen, being the first element in the periodic table, has the simplest electronic structure
of any atom, and the hydrogen molecule contains the simplest covalent chemical bond …

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 possibility that steadily compressed hydrogen might undergo a transition from a proton-
paired insulator to a monatomic metal was first suggested in 1935 (ref. 1). But experimental …

The properties of compressed liquid hydrogen, the most abundant fluid in the universe, have
been investigated by means of first-principles molecular dynamics at pressures between 75 …

An important scientific and technological goal,,, in the field of optical communications is the
achievement of the clarity limit in optical fibres—that is, ensuring that the SiO2 glass from …

Hydrogen metallization under stable conditions is a substantial step towards the realization
of the first room-temperature superconductor. Recent low-temperature experiments,–report …

Atomic-scale materials modelling based on first-principles quantum mechanics is playing an
important role in the science of the Earth and the other planets. We outline the basic theory …

We construct a multiphase equation of state (EoS) of hydrogen in the range 0.2 to 5 g/cc and
up to 10 eV based on ab initio electronic structure calculations. In the molecular solid, cold …