Related papers: Anomalous melting behavior of solid hydrogen at hi…
First principles calculations based on density functional theory, both with the local density approximation (LDA) and with generalised gradient corrections (GGA), and the projector augmented wave method, have been used to simulate solid and…
The most abundant type of planet discovered in the Galaxy has no analogue in our Solar System and is believed to consist of a rocky interior with an overlying thick H2 dominated envelope. Models have predicted that the reaction between the…
Gas hydrates are systems of prime importance. In particular, hydrogen hydrates are potential materials of icy satellites and comets, and may be used for hydrogen storage. We explore the H2O-H2 system at pressures in the range 0-100 GPa with…
Optical properties of compressed fluid hydrogen in the region where dissociation and metallization is observed are computed by ab-initio methods and compared to recent experimental results. We confirm that above 3000 K both processes are…
The nuclear quantum effects of hydrogen play a significant role in determining the phase stability of water ice. Hydrogen-bond symmetrization occurs as hydrogen atoms tunnel in a double-well potential, ultimately occupying the midpoint…
The structure of solid oxygen has been studied at pressures from 50 to 140~GPa using static structure search methods and molecular dynamics simulations with density functional theory and a hybrid exchange functional. Several crystalline…
Hydrogen compounds are peculiar as the quantum nature of the proton can crucially affect their structural and physical properties. A remarkable example are the high-pressure phases of H$_2$O, where quantum proton fluctuations favor the…
We present results and discuss methods for computing the melting temperature of dense molecular hydrogen using a machine learned model trained on quantum Monte Carlo data. In this newly trained model, we emphasize the importance of accurate…
MgO is an abundant mineral in the rocky mantle of terrestrial planets, but its melting behaviors remain enigmatic. Here we introduce a simple theoretical model to investigate the B1-liquid transition of MgO up to 370 GPa. Vibrational free…
The phase diagram of oxygen is investigated for pressures from 50 to 130~GPa and temperatures up 1200 K using first principles theory. A metallic molecular structure with the $P6_3/mmc$ symmetry ($\eta^{'}$ phase) is determined to be…
We refer to our recent calculations (Eur. Phys. J. B, \textbf{86}, 252 (2013)) of metallization pressure of the three-dimensional simple-cubic crystal of atomic hydrogen and study the effect on the crucial results concocting from…
We present extensive molecular dynamics (MD) simulations investigating numerous candidate crystal structures for hydrogen in conditions around the present experimental frontier (400GPa). Spontaneous phase transitions in the simulations…
The thermodynamic parameters of the superconducting state in Calcium under the pressure at 200 GPa have been determined. The numerical analysis by using the Eliashberg equations in the mixed representation has been conducted. It has been…
We have measured the pressure dependence of the supersolid fraction by a torsional oscillator technique. Superflow is found from 25.6 bar up to 136.9 bar. The supersolid fraction in the low temperature limit increases from 0.6 % at 25.6 bar…
The properties of hydrogen at high pressure have wide implications in astrophysics and high-pressure physics. Its phase change in the liquid is variously described as a metallization, H2-dissociation, density discontinuity or plasma phase…
We present an accurate computational study of the electronic structure and lattice dynamics of solid molecular hydrogen at high pressure. The band-gap energies of the $C2/c$, $Pc$, and $P6_3/m$ structures at pressures of 250, 300, and 350…
Hydrogen hydrates present a rich phase diagram influenced by both pressure and temperature, with the so-called C$_2$ phase emerging prominently above 2.5 GPa. In this phase, hydrogen molecules are densely packed within a cubic ice-like…
We study the zero-temperature phase diagram of two-dimensional helium-4 using neural quantum states. Our variational description allows us to address liquid and solid phases using the same functional form as well as exploring possible…
The recent discovery of phase IV of solid hydrogen and deuterium consisting of two alternate layers of graphenelike three-molecule rings and unbound H2 molecules have generated great interests. However, vibrational nature of phase IV…
The discovery of superconductivity at 200 K in the hydrogen sulfide system at large pressures [1] was a clear demonstration that hydrogen-rich materials can be high-temperature superconductors. The recent synthesis of LaH$_{10}$ with a…