Related papers: Quasi-molecular and atomic phases of dense solid h…
Changes in atomic coordination numbers at high pressures are fundamental to condensed-matter physics because they initiate the emergence of unexpected structures and phenomena. Silicon is capable of forming eight-, nine-, and…
The existence of a rotational band with the $\alpha$+$^{12}$C($0_2^+$) cluster structure, in which three $\alpha$ particles in $^{12}$C($0_2^+$) are locally condensed, is demonstrated near the four-$\alpha$ threshold of $^{16}$O in…
Conclusive crystal structure determination of the high pressure phases of hydrogen remains elusive due to lack of core electrons and vanishing wave vectors, rendering standard high-pressure experimental methods moot. Ab-initio DFT…
By performing constant-pressure variable-cell ab initio molecular dynamics simulations we find a quadrupolar orthorhombic structure, of $Pca2_1$ symmetry, for the broken symmetry phase (phase II) of solid H2 at T=0 and P =110 - 150 GPa. We…
Hydrogen is widely regarded as a cornerstone of future low-carbon energy technologies, yet the lack of safe, efficient, and reversible solid-state storage materials remains a major barrier to its large-scale deployment. Although porous…
We use the diffusion quantum Monte Carlo to revisit the enthalpy-pressure phase diagram of the various products from the different proposed decompositions of H$_2$S at pressures above 150~GPa. Our results entails a revision of the…
Silica, water and hydrogen are known to be the major components of celestial bodies, and have significant influence on the formation and evolution of giant planets, such as Uranus and Neptune. Thus, it is of fundamental importance to…
We introduce an efficient scheme for the molecular dynamics of electronic systems by means of quantum Monte Carlo. The evaluation of the (Born-Oppenheimer) forces acting on the ionic positions is achieved by two main ingredients: i) the…
Recent studies of the phase diagram for spherical, purely repulsive, active particles established the existence of a transition from a liquid-like to a solid-like phase analogous to the one observed in colloidal systems at thermal…
We discuss recent developments and present new findings in the colloidal description of soft polymeric macromolecular aggregates. For various macromolecular architectures, such as linear chains, star polymers, dendrimers and polyelectrolyte…
We identify a one-dimensional supersolid phase in a binary mixture of near-hardcore bosons with weak, local inter-species repulsion. We find realistic conditions under which such a phase, defined here as the coexistence of…
This study provides a comprehensive analysis of $S$-wave exotic hydrogen-like three-body systems ($pp\mu^-$, $pp\tau^-$, $\mu^-\mu^-p$, $\tau^-\tau^-p$, $p\mu^-\tau^-$) with spin-parity $J^P = 1/2^+$ and $3/2^+$, and four-body systems…
Samarium hydrides, belonging to the broad class of lanthanide polyhydrides, have yet to be experimentally tested at high pressure. In this study, we use random structure searches to explore multiple possible stoichiometries and propose…
We present an accurate study of the static-nucleus electronic energy band gap of solid molecular hydrogen at high pressure. The excitonic and quasiparticle gaps of the $C2/c$, $Pc$, $Pbcn$, and $P6_3/m$ structures at pressures of 250, 300,…
We use numerical simulations to understand how random deviations from the ideal spherical shape affect the ability of hard particles to form fcc crystalline structures. Using a system of hard spheres as a reference, we determine the…
Carbon monoxide and nitrogen are among the potentially interesting high-energy density materials. However, in spite of the physical similarities of the molecules, they behave very differently at high pressures. Using density functional…
Using first-principles evolutionary simulations, we have systematically investigated phase stability in the Hf-O system at pressure up to 120 GPa. New compounds Hf5O2, Hf3O2, HfO and HfO3 are discovered to be thermodynamically stable at…
Motivated by advances in hydrogen-rich superconductors in the past decades, we conducted variable-composition structural searches in Mo-H binary system at high pressure. A new composition-pressure phase diagram of thermodynamically stable…
We have studied dense hydrogen and deuterium experimentally up to 320 GPa and using ab initio molecular dynamic (MD) simulations up to 370 GPa between 250 and 300 K. Raman and optical absorption spectra show significant anharmonic and…
Hydrogen has been the essential element in the development of atomic and molecular physics1). Moving to the properties of dense hydrogen has appeared a good deal more complex than originally thought by Wigner and Hungtinton in their seminal…