Related papers: Evidence for Stable Square Ice from Quantum Monte …
Hydrogen bond patterns, proton ordering, and phase transitions of monolayer ice in two-dimensional hydrophobic confinement are fundamentally different from those found for bulk ice. To investigate the behavior of quasi-2D ice, we perform…
Identifying the atomic structure and properties of solid hydrogen under high pressures is a long-standing problem of high-pressure physics with far-reaching significance in planetary and materials science. Determining the…
Hard-sphere fluids confined between parallel plates a distance $D$ apart are studied for a wide range of packing fractions, including also the onset of crystallization, applying Monte Carlo simulation techniques and density functional…
The crystal structure of high-pressure solid hydrogen remains a fundamental open problem. Although the research frontier has mostly shifted toward ultra-high pressure phases above 400 GPa, we show that even the broken symmetry phase…
We present an analysis of the polymorphic energy ordering and properties of the rock salt and zincblende structures of manganese oxide using fixed node diffusion Monte Carlo (DMC). Manganese oxide is a correlated, antiferromagnetic material…
Recent technical advances in dealing with finite-size errors make quantum Monte Carlo methods quite appealing for treating extended systems in electronic structure calculations, especially when commonly-used density functional theory (DFT)…
We present a thorough study of the static properties of 2D models of spin-ice type on the square lattice or, in other words, the sixteen-vertex model. We use extensive Monte Carlo simulations to determine the phase diagram and critical…
Monte Carlo simulations are performed to study the properties of type-II superconducting films in a magnetic field in which the vortices move in the two-dimensional geometry represented by the surface of a sphere. No numerical evidence is…
The superfluid-crystal quantum phase transition of a system of purely repulsive dipolar bosons in two dimensions is studied by Quantum Monte Carlo simulations at zero temperature. We determine freezing and melting densities, and estimate…
The melting transition of two-dimensional (2D) systems is a fundamental problem in condensed matter and statistical physics that has advanced significantly through the application of computational resources and algorithms. 2D systems…
The phase diagram of the penetrable square-well fluid is investigated through Monte Carlo simulations of various nature. This model was proposed as the simplest possibility of combining bounded repulsions at short scale and short-range…
The field of two-dimensional (2D) materials has grown dramatically in the last two decades. 2D materials can be utilized for a variety of next-generation optoelectronic, spintronic, clean energy, and quantum computation applications. These…
On the base of Diffusion Monte-Carlo method it is developed a new Complex Diffusion Monte-Carlo (CDMC) method allowing to simulate the quantum systems with complex wave function. There are no approximations on the calculation of modulus and…
The systems of molecules with a permanent dipole moment have solid phases with various crystal symmetries. In particular, the solid phases of the simplest of these systems, the dipolar hard sphere model, have been extensively studied in the…
Ice states, in which frustrated interactions lead to a macroscopic ground-state degeneracy, occur in water ice, in problems of frustrated charge order on the pyrochlore lattice, and in the family of rare-earth magnets collectively known as…
Using kinetic Monte Carlo simulations and a bond-counting ansatz, thermal stability and diffusion of an adatom island on a crystal surface are studied. At low temperatures, the diffusion constant $D$ is found to decrease for a wide range of…
A one-dimensional (1D) Bose system with dipole-dipole repulsion is studied at zero temperature by means of a Quantum Monte Carlo method. It is shown that in the limit of small linear density the bosonic system of dipole moments acquires…
The intercalated water into nanopores exhibits anomalous properties such as ultralow dielectric constant.~Multi-scale modeling and simulations are used to investigate the dielectric properties of various crystalline two-dimensional ices and…
Fluids with competing short range attraction and long range repulsive interactions between the particles can exhibit a variety of microphase separated structures. We develop a lattice-gas (generalised Ising) model and analyse the phase…
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…