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Markov Chain Monte Carlo (MCMC) methods are a powerful tool for computation with complex probability distributions. However the performance of such methods is critically dependant on properly tuned parameters, most of which are difficult if…
In this work we introduce the Dual Boson Diagrammatic Monte Carlo technique for strongly interacting electronic systems. This method combines the strength of dynamical mean-filed theory for non-perturbative description of local correlations…
Metropolis Monte Carlo simulation is a powerful tool for studying the equilibrium properties of matter. In complex condensed-phase systems, however, it is difficult to design Monte Carlo moves with high acceptance probabilities that also…
We study the thermodynamics of classical Heisenberg model using the multipath approach to Metropolis algorithm Monte Carlo simulation. This simulation approach produces uncorrelated results with known precision. Also, it can be easily…
Tuning the durations of the Hamiltonian flow in Hamiltonian Monte Carlo (also called Hybrid Monte Carlo) (HMC) involves a tradeoff between computational cost and sampling quality, which is typically challenging to resolve in a satisfactory…
The hybrid Monte Carlo (HMC) algorithm is arguably the most efficient sampling method for general probability distributions of continuous variables. Together with exact Fourier acceleration (EFA) the HMC becomes equivalent to direct…
We study the three-dimensional (3D) attractive Hubbard model by means of the Determinant Quantum Monte Carlo method. This model is a prototype for the description of the smooth crossover between BCS superconductivity and Bose-Einstein…
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…
We explore two complementary modifications of the hybridization-expansion continuous-time Monte Carlo method, aiming at large multi-orbital quantum impurity problems. One idea is to compute the imaginary-time propagation using a matrix…
In this paper the application of the multi-level Monte Carlo (MLMC) method on numerical simulations of turbulent flows with uncertain parameters is investigated. Several strategies for setting up the MLMC method are presented, and the…
A method is proposed to handle the sign problem in the simulation of systems having indefinite or complex-valued measures. In general, this new approach, which is based on renormalisation blocking, is shown to yield statistical errors…
Two first-principles simulation techniques, path integral Monte Carlo (PIMC) and density functional molecular dynamics (DFT-MD), are applied to study hot, dense helium in the density-temperature range of 0.387 - 5.35 g/cc and 500 K -…
New hybrid Molecular Dynamics-Monte Carlo methods are proposed to increase the efficiency of constant-pressure simulations. Two variations of the isobaric Molecular Dynamics component of the algorithms are considered. In the first, we use…
Metal hydrides are promising candidates for hydrogen storage applications. From a materials discovery perspective, an accurate, efficient computational workflow is urgently required that can rapidly analyze/predict thermodynamic properties…
We develop a Monte-Carlo technique based on L.B. Lucy's indivisible photon packets method to calculate X-ray continuum spectra of comptonized thermal plasma in arbitrary geometry and apply it to describe the broadband X-ray continuum of the…
We study the static and dynamic properties of bromine electrosorption onto single-crystal silver (100) electrodes by Monte Carlo simulation. At room temperature the system displays a second-order phase transition between a low-coverage…
We study the two-dimensional classical XY model by the large-scale Monte Carlo simulation of the Swendsen-Wang multi-cluster algorithm using multiple GPUs on the open science supercomputer TSUBAME 2.0. Simulating systems up to the linear…
In this work, we introduce a simple modification of the Monte Carlo algorithm, which we call step Monte Carlo (sMC). The sMC approach allows to simulate processes far from equilibrium and obtain information about the dynamic properties of…
We explore the response of many-body localized (MBL) systems to periodic driving of arbitrary amplitude, focusing on the rate at which they exchange energy with the drive. To this end, we introduce an infinite-temperature generalization of…
With Monte Carlo methods we investigate the dynamic relaxation of the fully frustrated XY model in two dimensions below or at the Kosterlitz-Thouless phase transition temperature. Special attention is drawn to the sublattice structure of…