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 …
Metallization of Hydrogen Under High Pressure: Challenges and Experimental Progress
Hydrogen, the first element in the periodic table, is predicted to become metallic at extremely
high‐pressure conditions. Solid metallic hydrogen is believed to possess extraordinary …
high‐pressure conditions. Solid metallic hydrogen is believed to possess extraordinary …
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 …
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 …
Predicting crystal structures and properties of matter under extreme conditions via quantum mechanics: the pressure is on
E Zurek, W Grochala - Physical Chemistry Chemical Physics, 2015 - pubs.rsc.org
Experimental studies of compressed matter are now routinely conducted at pressures
exceeding 1 mln atm (100 GPa) and occasionally at pressures greater than 10 mln atm (1 …
exceeding 1 mln atm (100 GPa) and occasionally at pressures greater than 10 mln atm (1 …
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 …
Structure and metallicity of phase V of hydrogen
B Monserrat, ND Drummond, P Dalladay-Simpson… - Physical Review Letters, 2018 - APS
A new phase V of hydrogen was recently claimed in experiments above 325 GPa and 300 K.
Because of the extremely small sample size at such record pressures the measurements …
Because of the extremely small sample size at such record pressures the measurements …
The search for superconductivity in high pressure hydrides
The computational and experimental exploration of the phase diagrams of binary hydrides
under high pressure has uncovered phases with novel stoichiometries and structures, some …
under high pressure has uncovered phases with novel stoichiometries and structures, some …
Materials under high pressure: a chemical perspective
At high pressure, the typical behavior of elements dictated by the periodic table—including
oxidation numbers, stoichiometries in compounds, and reactivity, to name but a few—is …
oxidation numbers, stoichiometries in compounds, and reactivity, to name but a few—is …