Related papers: Development of Path Integral Monte Carlo Simulatio…
Simulating the evolution of the local universe is important for studying galaxies and the intergalactic medium in a way free of cosmic variance. Here we present a method to reconstruct the initial linear density field from an input…
Monte Carlo (MC) simulations of lattice models are a widely used way to compute thermodynamic properties of substitutional alloys. A limitation to their more widespread use is the difficulty of driving a MC simulation in order to obtain the…
Complex soft matter systems can be efficiently studied with the help of adaptive resolution simulation methods, concurrently employing two levels of resolution in different regions of the simulation domain. The non-matching properties of…
We report the development of a pattern-recognition scheme that takes into account both fcc and hcp adsorption sites in performing self-learning kinetic Monte Carlo (SLKMC-II) simulations on the fcc(111) surface. In this scheme, the local…
A recent reformulation [1] of the problem of Coulomb gases in the presence of a dynamical dielectric medium showed that finite temperature simulations of such systems can be accomplished on the basis of completely local Hamiltonians on a…
Monte Carlo simulations and finite-size scaling analysis have been carried out to study the critical behavior in a two-dimensional system of particles with two bonding sites that, by decreasing temperature or increasing density, polymerize…
We present a multi-scale computational framework suitable for designing solid lubricant interfaces fully in silico. The approach is based on stochastic thermodynamics founded on the classical thermally activated two-dimensional…
A Full Band Monte Carlo simulator has been developed to consider phonon transmission across interfaces that are perpendicular to the heat flux. This solver of the Boltzmann transport equation which does not require any assumption on the…
The fermion sign problem is studied in the path integral formalism. The standard picture of Fermi liquids is first critically analyzed, pointing out some of its rather peculiar properties. The insightful work of Ceperley in constructing…
The phase diagram at zero temperature of a lattice SU(2) scalar-fermion model in (2+1) dimensions is studied numerically and with Mean-Field methods. Special attention is devoted to the strong coupling regime. We have developed a new method…
We present Coupled Electron-Ion Monte Carlo results for the principal Hugoniot of deuterium together with an accurate study of the initial reference state of shock wave experiments. We discuss the influence of nuclear quantum effects,…
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 study the Kondo Lattice Model (KLM) on a square lattice through a Hartree-Fock approximation in which the local spins are treated semi-classically, in the sense that their average values are modulated by a magnetic wavevector…
Some notable systems, such as room-temperature superconductors and materials for controlled nuclear fusion, require an accurate description of finite-temperature quantum matter. Stochastic path integral methods are finite-temperature and…
The behavior of the one-dimensional random-force-driven Burgers equation is investigated in the path integral formalism on a discrete space-time lattice. We show that by means of Monte Carlo methods one may evaluate observables, such as…
Continuum solvent models have become a standard technique in the context of electronic structure calculations, yet, no implementations have been reported capable to perform molecular dynamics at solid-liquid interfaces. We propose here such…
The numerically exact path integral Monte Carlo approach for the real-time evolution of dissipative quantum systems (PIMC), particularly suited for systems with discrete configuration space (tight-binding systems), is extended to treat…
We investigate the structural and thermodynamic properties of a new class of patchy colloids, referred to as inverse patchy colloids (IPCs) in their fluid phase via both theoretical methods and simulations. IPCs are nano- or micro- meter…
Hard-magnetic soft materials (HMSMs) are particulate composites that consist of a soft matrix embedded with particles of high remnant magnetic induction. Since the application of an external magnetic flux induces a body couple in HMSMs, the…
The Quantum Monte-Carlo simulations of the two-dimensional Hubbard model are presented for the half filling. The method based on the direct-space proposed by Suzuki and al., and Hirsch and al. was used. The states generated by this method…