Related papers: A Monte Carlo method for solving the NEGF equation…
We investigate the properties of two standard energy estimators used in path-integral Monte Carlo simulations. By disentangling the variance of the estimators and their autocorrelation times we analyse the dependence of the performance on…
In this work we describe two different models for interpreting and predicting Reflection Electron Energy Loss (REEL) spectra and we present results of a study on metallic systems comparing the computational cost and the accuracy of these…
A theoretical investigation of quantum-transport phenomena in mesoscopic systems is presented. In particular, a generalization to ``open systems'' of the well-known semiconductor Bloch equations is proposed. The presence of spatial boundary…
We investigate the nonequilibrium phenomena through the quantum dot coupled to the normal and superconducting leads using a weak-coupling continuous-time Monte Carlo method. Calculating the time evolution of particle number, double…
We analyze the line radiative transfer in protoplanetary disks using several approximate methods and a well-tested Accelerated Monte Carlo code. A low-mass flaring disk model with uniform as well as stratified molecular abundances is…
The Diffusion Monte Carlo method is devoted to the computation of electronic ground-state energies of molecules. In this paper, we focus on implementations of this method which consist in exploring the configuration space with a {\bf fixed}…
The electromigration (EM) of metallic lines is studied in terms of competition between two percolative processes taking place in a random resistor network. The effects associated with the transport of mass and with the consequent growth of…
We introduce the energy-stepping Monte Carlo (ESMC) method, a Markov chain Monte Carlo (MCMC) algorithm based on the conventional dynamical interpretation of the proposal stage but employing an energy-stepping integrator. The…
We investigate the modification of the intrinsic carrier noise spectral density induced in low-doped semiconductor materials by an external correlated noise source added to the driving high-frequency periodic electric field. A Monte Carlo…
Starting from the recently proposed energy-based deviational formulation for solving the Boltzmann equation [J.-P. Peraud and N. G. Hadjiconstantinou, Phys. Rev. B 84, 2011], which provides significant computational speedup compared to…
We report several important observations that underscore the distinctions between the constrained-path Monte Carlo method and the continuum and lattice versions of the fixed-node method. The main distinctions stem from the differences in…
In a random ray method of neutral particle transport simulation, each iteration begins by sampling a set of rays before proceeding to solve the characteristic transport equation along the linear paths the rays follow. Historically,…
We present an exact Monte Carlo algorithm designed to sample theories where the energy is a sum of many couplings of decreasing strength. The algorithm avoids the computation of almost all non-leading terms. Its use is illustrated by…
The Center for Exascale Monte Carlo Neutron Transport is developing Monte Carlo / Dynamic Code (MC/DC) as a portable Monte Carlo neutron transport package for rapid numerical methods exploration on CPU- and GPU-based high-performance…
We consider Monte Carlo algorithms for the simulation of charged lattice gases with purely local dynamics. We study the mobility of particles as a function of temperature and show that the poor mobility of particles at low temperatures is…
The hybrid Monte Carlo (HMC) algorithm is a ubiquitous method in computational physics with applications ranging from condensed matter to lattice QCD and beyond. However, HMC simulations often suffer from long autocorrelation times,…
The optimization of neural wave functions in variational Monte Carlo crucially relies on a robust convergence criterion. While the energy variance is theoretically a definitive measure, its practical application as a primary convergence…
This chapter is devoted to the computation of equilibrium (thermodynamic) properties of quantum systems. In particular, we will be interested in the situation where the interaction between particles is so strong that it cannot be treated as…
We study the nonlinear elastic quantum electronic transport properties of nanoscopic devices using the Nonequilibrium Green's function (NEGF) method. The Green's function method allows us to expand the $I-V$ characteristics of a given…
The efficient simulation of the mean value of a non-linear functional of the solution to a linear stochastic partial differential equation (SPDE) with additive Gaussian noise is considered. A Galerkin finite element method is employed along…