Simulation and understanding of atomic and molecular quantum crystals
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 …
threshold temperature the physical behavior of rare gases (He 4 and Ne), molecular solids …
Superconducting binary hydrides: Theoretical predictions and experimental progresses
Hydrogen, the lightest element in the periodic table, has been predicted to metalize under
extreme compression. Metallic hydrogen is believed to be a room-temperature …
extreme compression. Metallic hydrogen is believed to be a room-temperature …
Evidence for a new phase of dense hydrogen above 325 gigapascals
P Dalladay-Simpson, RT Howie, E Gregoryanz - Nature, 2016 - nature.com
Almost 80 years ago it was predicted that, under sufficient compression, the H–H bond in
molecular hydrogen (H2) would break, forming a new, atomic, metallic, solid state of …
molecular hydrogen (H2) would break, forming a new, atomic, metallic, solid state of …
High-temperature superconductivity in alkaline and rare earth polyhydrides at high pressure: A theoretical perspective
The theoretical exploration of the phase diagrams of binary hydrides under pressure using
ab initio crystal structure prediction techniques coupled with first principles calculations has …
ab initio crystal structure prediction techniques coupled with first principles calculations has …
Ultrahigh-pressure isostructural electronic transitions in hydrogen
High-pressure transitions are thought to modify hydrogen molecules to a molecular metallic
solid and finally to an atomic metal, which is predicted to have exotic physical properties and …
solid and finally to an atomic metal, which is predicted to have exotic physical properties and …
Superhard in Cubic Diamond Structure
We solve the crystal structure of recently synthesized cubic BC 3 using an unbiased swarm
structure search, which identifies a highly symmetric BC 3 phase in the cubic diamond …
structure search, which identifies a highly symmetric BC 3 phase in the cubic diamond …
Molecular to atomic phase transition in hydrogen under high pressure
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 …
atomic transition, is one of the most important problems in the field of high-pressure physics …
Dissociation of high-pressure solid molecular hydrogen: a quantum Monte Carlo and anharmonic vibrational study
S Azadi, B Monserrat, WMC Foulkes, RJ Needs - Physical review letters, 2014 - APS
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 …
pressure. We use the diffusion quantum Monte Carlo method to calculate the static lattice …
Everything you always wanted to know about metallic hydrogen but were afraid to ask
E Gregoryanz, C Ji, P Dalladay-Simpson, B Li… - Matter and Radiation …, 2020 - pubs.aip.org
The hydrogen molecule is made from the first and lightest element in the periodic table.
When hydrogen gas is either compressed or cooled, it forms the simplest molecular solid …
When hydrogen gas is either compressed or cooled, it forms the simplest molecular solid …
Quantum Monte Carlo study of the phase diagram of solid molecular hydrogen at extreme pressures
Establishing the phase diagram of hydrogen is a major challenge for experimental and
theoretical physics. Experiment alone cannot establish the atomic structure of solid …
theoretical physics. Experiment alone cannot establish the atomic structure of solid …