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We discuss electronic properties and their evolution for the linear chain of $H_2$ molecules in the presence of a uniform external force $f$ acting along the chain. The system is described by an extended Hubbard model within a fully…
In simulations of crystals, unlike liquids or gases, it may happen that the properties of the studied system depend not only on the volume of the simulation cell but also on its shape. For such cases it is desirable to change the shape of…
Hamiltonian Monte Carlo (HMC) is a popular sampling method in Bayesian inference. Recently, Heng & Jacob (2019) studied Metropolis HMC with couplings for unbiased Monte Carlo estimation, establishing a generic parallelizable scheme for HMC.…
We present in detail the recently developed multi-configurational symmetrized projector quantum Monte Carlo (MSPQMC) method for excited states of the Hubbard model. We describe the implementation of the Monte Carlo method for a…
A new Monte Carlo algorithm for phase-space sampling, named (MC)**3, is presented. It is based on Markov Chain Monte Carlo techniques but at the same time incorporates prior knowledge about the target distribution in the form of suitable…
The quantitative knowledge of interface anisotropy in lattice models is a major issue, both for the parametrization of continuum interface models, and for the analysis of experimental observations. In this paper, we focus on the anisotropy…
The critical behavior of the contact process in disordered and periodic binary 2d-lattices is investigated numerically by means of Monte Carlo simulations as well as via an analytical approximation and standard mean field theory.…
We report a new multicanonical Monte Carlo algorithm to obtain the density of states for physical systems with continuous state variables in statistical mechanics. Our algorithm is able to obtain a closed-form expression for the density of…
Molecular electronics break-junction experiments are widely used to investigate fundamental physics and chemistry at the nanoscale. Reproducibility in these experiments relies on measuring conductance on thousands of freshly formed…
We study structural phase transition of polymer-grafted colloidal particles by Monte Carlo simulations on hard spherical particles. The interaction potential, which has a weak repulsive step outside the hard core, was validated with use of…
Using the Monte Carlo method, we determine the free energy of the interface of the 3D Ising model in the scaling region. By integrating the interface energies over the inverse temperature $\beta$, we obtain estimates for the free energies…
Monte Carlo simulations have been used to study the phase diagrams for square Ising-lattice gas models with two-body and three-body interactions for values of interaction parameters in a range that has not been previously considered. We…
The diagrammatic Monte Carlo (Diag-MC) method is a numerical technique which samples the entire diagrammatic series of the Green's function in quantum many-body systems. In this work, we incorporate the flat histogram principle in the…
The reliable operation of a power distribution system relies on a good prior knowledge of its topology and its system state. Although crucial, due to the lack of direct monitoring devices on the switch statuses, the topology information is…
We perform detailed comparison of the semi-analytic halo model predictions with measurements in numerical simulations of the two and three point correlation functions (3PCF), as well as power spectrum and bispectrum. We discuss the accuracy…
A method for making realistic estimates of the density of levels in even-even nuclei is presented making use of the Monte Carlo shell model (MCSM). The procedure follows three basic steps: (1) computation of the thermal energy with the…
Results from Monte Carlo simulations of wall-attached droplets in the three-dimensional Ising lattice gas model and in a symmetric binary Lennard-Jones fluid, confined by antisymmetric walls, are analyzed, with the aim to estimate the…
We investigate by Monte Carlo simulations the critical properties of the three-dimensional bond-diluted Ising model. The phase diagram is determined by locating the maxima of the magnetic susceptibility and is compared to mean-field and…
The stress-gradient theory has a third order tensor as kinematic degree of freedom, which is work-conjugate to the stress gradient. This tensor was called micro-displacements just for dimensional reasons. Consequently, this theory requires…
Tuning the interface properties of multiphase models is of paramount importance to the final goal of achieving a one-to-one matching with nucleation and cavitation experiments. The surface tension, at the leading order, and the Tolman…