Simulation and understanding of atomic and molecular quantum crystals

C Cazorla, J Boronat - Reviews of Modern Physics, 2017 - APS
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 …

Metallization of Hydrogen Under High Pressure: Challenges and Experimental Progress

L Wang, Z Wu, G Gao, Y Tian - Advanced Functional Materials, 2024 - Wiley Online Library
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-temperature superconductivity in alkaline and rare earth polyhydrides at high pressure: A theoretical perspective

E Zurek, T Bi - The Journal of chemical physics, 2019 - pubs.aip.org
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 …

Molecular to atomic phase transition in hydrogen under high pressure

J McMinis, RC Clay III, D Lee, MA Morales - Physical Review Letters, 2015 - APS
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 …

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 …

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 …

Quantum Monte Carlo study of the phase diagram of solid molecular hydrogen at extreme pressures

ND Drummond, B Monserrat, JH Lloyd-Williams… - Nature …, 2015 - nature.com
Establishing the phase diagram of hydrogen is a major challenge for experimental and
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 …

The search for superconductivity in high pressure hydrides

T Bi, N Zarifi, T Terpstra, E Zurek - arXiv preprint arXiv:1806.00163, 2018 - arxiv.org
The computational and experimental exploration of the phase diagrams of binary hydrides
under high pressure has uncovered phases with novel stoichiometries and structures, some …

Materials under high pressure: a chemical perspective

KP Hilleke, T Bi, E Zurek - Applied Physics A, 2022 - Springer
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 …