Related papers: Monte Carlo Methods for Equilibrium and Nonequilib…
We present a continuous-time Monte Carlo method for quantum impurity models, which combines a weak-coupling expansion with an auxiliary-field decomposition. The method is considerably more efficient than Hirsch-Fye and free of time…
In this work we propose a hierarchy of Monte Carlo methods for sampling equilibrium properties of stochastic lattice systems with competing short and long range interactions. Each Monte Carlo step is composed by two or more sub - steps…
Large-scale Monte Carlo simulations of a phase-separating colloid-polymer mixture are performed and compared to recent experiments. The approach is based on effective interaction potentials in which the central monomers of self-avoiding…
We consider iron impurities in the noble metals gold and silver and compare experimental data for the resistivity and decoherence rate to numerical renormalization group results. By exploiting non-Abelian symmetries we show improved…
We present a Monte Carlo study of external surface anchoring in nematic cells with partially disordered solid substrates, as well as of intrinsic anchoring at free nematic interfaces. The simulations are based on the simple hexagonal…
Monte Carlo (MC) method played an essential role in many areas of human activity and has found application in many branches of physical science. This paper proposes a computational technique based on MC algorithms to solve Lane-Emden (LE)…
The structure of the double-layer formed at the surface of carbon electrodes is governed by the interactions between the electrode and the electrolyte species. However, carbon is notoriously difficult to simulate accurately, even with…
We consider a \textit{mass-asymmetric} electron and hole bilayer. Electron and hole Coulomb correlations and electron and hole quantum effects are treated on first princles by path integral Monte Carlo methods. For a fixed layer separation…
We develop an all-electron quantum Monte Carlo (QMC) method for solids that does not rely on pseudopotentials, and use it to construct a primary ultra-high pressure calibration based the equation of state of cubic boron nitride(c-BN). We…
We review efficient Monte Carlo methods for simulating quantum systems which couple to a dissipative environment. A brief introduction of the Caldeira-Leggett model and the Monte Carlo method will be followed by a detailed discussion of…
Building on our previously introduced Multi-cell Monte Carlo (MC)^2 method for modeling phase coexistence, this paper provides important improvements for efficient determination of phase equilibria in solids. The (MC)^2 method uses multiple…
A Monte Carlo method for the collisional guiding-center Fokker-Planck kinetic equation is derived to include the effects of background magnetic-field nonuniformity. It is shown that, in the limit of a homogeneous magnetic field, the…
In a recent paper, Lucco Castello et al. [arXiv:2107.03537] provided an accurate parametrization of classical one-component plasma bridge functions that was embedded in a novel dielectric scheme for strongly coupled electron liquids. Here,…
We study equilibrium and nonequilibrium properties of electron-phonon systems described by the Hubbard-Holstein model using the dynamical mean-field theory. In equilibrium, we benchmark the results for impurity solvers based on the…
Recent years have witnessed a surge of experimental and theoretical interest in controlling the properties of matter, such as its chemical reactivity, by confining it in optical cavities, where the enhancement of the light-matter coupling…
To understand the effects of fluctuations on achieving homochirality, we employ a Monte-Carlo method where autocatalysis and enantiomeric cross-inhibition, as well as racemization and deracemization reactions are included. The results of…
We calculate the melting line of atomic hydrogen and deuterium up to 900 GPa with path-integral Monte Carlo using a machine-learned interatomic potential. We improve upon previous simulations of melting by treating the electrons with…
Multilevel sampling methods, such as multilevel and multifidelity Monte Carlo, multilevel stochastic collocation, or delayed acceptance Markov chain Monte Carlo, have become standard uncertainty quantification (UQ) tools for a wide class of…
This paper describes an algorithm for selecting parameter values (e.g. temperature values) at which to measure equilibrium properties with Parallel Tempering Monte Carlo simulation. Simple approaches to choosing parameter values can lead to…
We applied our previously developed library-based Monte Carlo (LBMC) to equilibrium sampling of several implicitly solvated all-atom peptides. LBMC can perform equilibrium sampling of molecules using the pre-calculated statistical libraries…