Related papers: Solidification of small para-H2 clusters at zero t…
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…
The Diffusion Monte Carlo (DMC) method is applied to compute the ground state energies of the water monomer and dimer and their D 2 O isotopomers using MB-pol; the most recent and most accurate ab inito- based potential energy surface…
In a cluster crystal, each lattice site is occupied by multiple soft-core particles. As the number density is increased at zero temperature, a `cascade' of isostructural phase transitions can occur between states whose site occupancy…
We present results of computer simulations of a parahydrogen cluster of a thousand molecules, corresponding to approximately 4 nm in diameter, at temperatures between 1 K and 10 K. Examination of structural properties suggests that the…
By the Wolff's cluster Monte Carlo simulations and numerical minimization within a mean field approach, we study the low temperature phase diagram of water, adopting a cell model that reproduces the known properties of water in its fluid…
We study by computer simulations the effect of confinement on the superfluid properties of small two-dimensional (2D) parahydrogen clusters. For clusters of fewer than twenty molecules, the superfluid response in the low temperature limit…
We describe a Monte Carlo procedure which allows sampling of the disjoint configuration spaces associated with crystalline and fluid phases, within a single simulation. The method utilises biased sampling techniques to enhance the…
The ground state energy of the two--dimensional uniform electron gas has been calculated with fixed--node diffusion Monte Carlo, including backflow correlations, for a wide range of electron densities as a function of spin polarization. We…
Microcanonical Monte Carlo simulations of a polydisperse soft-spheres model for liquids and colloids have been performed for very large polydispersity, in the region where a phase-separation is known to occur when the system (or part of it)…
Monte Carlo simulations are used to examine cooperative creation of polar state in fluids of two-state particles with nonzero dipole in the excited state. With lowering temperature such systems undergo a second order transition from…
We have studied the ground-state properties of para-hydrogen in one dimension and in quasi-one-dimensional configurations using the path integral ground state Monte Carlo method. This method produces zero-temperature exact results for a…
At low temperatures ultrasoft particle systems develop interesting phases via the self-assembly of particle clusters. In this study we develop a general zero-temperature analysis fully characterizing the ground state of such models in two…
We present results of Diffusion Monte Carlo calculations for a system of solid ortho-D_2 at different densities, for pressure ranging from 0 up to 350MPa. We compare the equation of state obtained using two of the most used effective…
We introduce a general formalism to analyze nucleation phenomena in inhomogeneous media which considers the influence of the metastable phase, which is treated as a heat bath in which clusters are embedded, in the dynamics of the nucleation…
The local order around alkali (Li$^+$ and Na$^+$) and alkaline-eath (Be$^+$, Mg$^+$ and Ca$^+$) ions in $^4$He clusters has been studied using ground-state path integral Monte Carlo calculations. We apply a criterion based on multipole…
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 quantum diffusion of ortho-H2 impurities in solid para-H2 has been investigated with a torsional oscillator technique. The unclustering dynamics of agglomerated impurities with increasing temperature are found to greatly affect the…
One-dimensional bosons interacting via a soft-shoulder potential are investigated at zero temperature. The flatness of the potential at short distances introduces a typical length, such that, at relatively high densities and sufficiently…
Making and using polaritonic states (i.e., hybrid electron-photon states) for chemical applications have recently become one of the most prominent and active fields that connects the communities of chemistry and quantum optics. Modeling of…
We report an accurate Monte Carlo calculation of the phase diagram and clustering properties of the restricted primitive model with non-additive hard-sphere diameters. At high density the positively non-additive fluid shows more clustering…