Related papers: Efficient Monte Carlo Calculations of the One-Body…
We use variational quantum Monte Carlo to calculate the density-functional exchange-correlation hole n_{xc}, the exchange-correlation energy density e_{xc}, and the total exchange-correlation energy E_{xc}, of several electron gas systems…
We propose a Multi-level Monte Carlo technique to accelerate Monte Carlo sampling for approximation of properties of materials with random defects. The computational efficiency is investigated on test problems given by tight-binding models…
We present a Monte Carlo numerical investigation of the Hamiltonian Mean Field (HMF) model. We begin by discussing canonical Metropolis Monte Carlo calculations, in order to check the caloric curve of the HMF model and study finite size…
The local density approximation (LDA) constructed through quantum Monte Carlo calculations of the homogeneous electron gas (HEG) is the most common approximation to the exchange-correlation functional in density functional theory. We…
We report diffusion quantum Monte Carlo calculations of three-dimensional Wigner crystals in the density range r_s=100-150. We have tested different types of orbital for use in the approximate wave functions but none improve upon the simple…
We introduce a multiscale Monte Carlo algorithm to simulate dense simple fluids. The probability of an update follows a power law distribution in its length scale. The collective motion of clusters of particles requires generalization of…
The local environment and the energetic properties of one $^3$He atom solved in bulk superfluid $^4$He are studied by means of the diffusion Monte Carlo method. The chemical potential of the $^3$He impurity is calculated with a generalized…
In the last few years we have been developing a Monte Carlo simulation method to cope with systems of many electrons and ions in the Born-Oppenheimer (BO) approximation, the Coupled Electron-Ion Monte Carlo Method (CEIMC). Electronic…
A particle-number reprojection method is applied in the framework of the shell model Monte Carlo approach to calculate level densities for a family of nuclei using Monte Carlo sampling for a single nucleus. In particular we can also…
Monte Carlo methods play important part in modern statistical physics. The application of these methods suffer from two main difficulties.The first is caused by the relatively small number of particles that can participate in any numerical…
We present a method to numerically estimate the densities of a discretely sampled data based on binary space partitioning tree. We start with a root node containing all the particles and then recursively divide each node into two nodes each…
The results of analytical approximations and extensive calculations based on a path integral Monte Carlo (PIMC) scheme are presented. A new (direct) PIMC method allows for a correct determination of thermodynamic properties such as energy…
We use a reactive Monte Carlo simulation method and primitive model of electrolyte to study acid-base equilibrium that controls charge regulation in colloidal systems. The simulations are performed in a semi-grand canonical ensemble in…
We compute the electrical conductivity for liquid hydrogen at high pressure using quantum Monte Carlo. The method uses Coupled Electron-Ion Monte Carlo to generate configurations of liquid hydrogen. For each configuration correlated…
We consider the problem of estimating the density of a random variable $X$ that can be sampled exactly by Monte Carlo (MC). We investigate the effectiveness of replacing MC by randomized quasi Monte Carlo (RQMC) or by stratified sampling…
An analytical equation for calculating radial dose of heavy ions in water is introduced by Awad et al. (Applied Radiation and Isotopes, 142 (2018) 135-142. It is simple alternative to Monte Carlo code and is a promising code, however, still…
In this work, we introduce three algorithmic improvements to reduce the cost and improve the scaling of orbital space variational Monte Carlo (VMC). First, we show that by appropriately screening the one- and two-electron integrals of the…
We study an unbiased estimator for the density of a sum of random variables that are simulated from a computer model. A numerical study on examples with copula dependence is conducted where the proposed estimator performs favourably in…
Monte Carlo simulations using a hybrid quantum and classical mechanical potential were performed for crystal and amorphous-like HCl-water(n) clusters The subsystem composed by HCl and one water molecule was treated within Density Functional…
We developed an implicit Particle-in-cell/Monte Carlo model in two-dimensional and axisymmetric geometry for the simulations of the radio-frequency discharges, by introducing several numerical schemes which include variable weights,…