Related papers: Understanding the temperature and the chemical pot…
Monte Carlo simulations are widely used in many areas including particle accelerators. In this lecture, after a short introduction and reviewing of some statistical backgrounds, we will discuss methods such as direct inversion, rejection…
We propose a new generalized-ensemble algorithm, which we refer to as the multibaric-multithermal Monte Carlo method. The multibaric-multithermal Monte Carlo simulations perform random walks widely both in volume space and in potential…
We devise a hierarchy of computational algorithms to enumerate the microstates of a system comprising N independent, distinguishable particles. An important challenge is to cope with integers that increase exponentially with system size,…
An efficient Path Integral Monte Carlo procedure is proposed to simulate the behavior of quantum many-body dissipative systems described within the framework of the influence functional. Thermodynamic observables are obtained by Monte Carlo…
Employing a classical density-functional description of liquid environments, we introduce a rigorous method for the diffusion quantum Monte Carlo calculation of free energies and thermodynamic averages of solvated systems that requires…
Quantum Monte Carlo (QMC) methods can very accurately compute ground state properties of quantum systems. We applied these methods to a system of boson hard spheres to get exact, infinite system size results for the ground state at several…
Simulating thermal-equilibrium properties at finite temperature is crucial for studying quantum many-body systems. Quantum computers are expected to enable us to simulate large systems at finite temperatures, overcoming challenges faced by…
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…
The deposition of a metal on a foreign substrate is studied by means of grand canonical Monte Carlo simulations and a lattice-gas model with pair potential interactions between nearest neighbors. The influence of temperature and surface…
A brief introduction to the technique of Monte Carlo simulations in statistical physics is presented. The topics covered include statistical ensembles random and pseudo random numbers, random sampling techniques, importance sampling, Markov…
Rapid compression machines (RCMs) have been widely used in the combustion literature to study the low-to-intermediate temperature ignition of many fuels. In a typical RCM, the pressure during and after the compression stroke is measured.…
We present a quantum Monte Carlo method which allows calculations on many-fermion systems at finite temperatures without any sign decay. This enables simulations of the grand-canonical ensemble at large system sizes and low temperatures.…
We introduce a general technique to compute finite temperature electronic properties by a novel covariant formulation of the electronic partition function. By using a rigorous variational upper bound to the free energy we are led to the…
Although liquid water is ubiquitous in chemical reactions at roots of life and climate on the earth, the prediction of its properties by high-level ab initio molecular dynamics simulations still represents a formidable task for quantum…
Applications that require substantial computational resources today cannot avoid the use of heavily parallel machines. Embracing the opportunities of parallel computing and especially the possibilities provided by a new generation of…
Molecular Dynamics simulations are becoming a powerful tool for examining and predicting atomic and molecular processes in various environment. The present review shows how, in the fields of plasma physics, chemistry and interactions with…
This study investigates the thermal properties of the repulsive Fermi-Hubbard model with chemical potential using variational quantum algorithms, crucial in comprehending particle behaviour within lattices at high temperatures in condensed…
We discuss the concept and design of effective atom-atom potentials that accurately describe any physical processes involving only states around the threshold. The existence of such potentials gives hope to a quantitative, and systematic,…
The results of numerical simulation using a modified Monte Carlo method with a thermostat algorithm for a pseudospin model of orthonickelates are presented. Temperature phase diagrams are constructed for various degrees of filling and for…
The investigation of freezing transitions of single polymers is computationally demanding, since surface effects dominate the nucleation process. In recent studies we have systematically shown that the freezing properties of flexible,…