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We present an elementary and self-contained account of the analogies existing between classical diffusion and the imaginary-time evolution of quantum systems. These analogies are used to develop a new quantum simulation method which allows…
The contact interaction is often used in modeling ultracold atomic gases, although it leads to pathological behavior arising from the divergence of the many-body wavefunction when two particles coalesce. This makes it difficult to use this…
The study of the high pressure phase diagram of hydrogen has continued with renewed effort for about one century as it remains a fundamental challenge for experimental and theoretical techniques. Here we employ an efficient molecular…
Several Monte Carlo algorithms and applications that are useful for understanding the concepts of temperature and chemical potential are discussed. We then introduce a generalization of the demon algorithm that measures the chemical…
The procedures of validating simulation of particle physics events at the LHC are summarized. Because of the strongly fluctuating particle content of LHC events and detector interactions, particle based Monte Carlo methods are an…
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…
Quantum Monte Carlo methods have proven to be valuable in the study of strongly correlated quantum systems, particularly nuclear physics and cold atomic gases. Historically, such ab initio simulations have been used to study properties of…
The path-integral formulation of the statistical mechanics of quantum many-body systems is described, with the purpose of introducing practicaltechniques for the simulation of solids. Monte Carlo and molecular dynamics methods for…
Computing the marginal likelihood (ML) of a model requires marginalizing out all of the parameters and latent variables, a difficult high-dimensional summation or integration problem. To make matters worse, it is often hard to measure the…
We present results for a variety of Monte Carlo annealing approaches, both classical and quantum, benchmarked against one another for the textbook optimization exercise of a simple one-dimensional double-well. In classical (thermal)…
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 determine the pseudo-critical line in the temperature - chemical potential plane of 2-color QCD by direct Monte Carlo simulations and by analytic continuation from imaginary chemical potential.
This is a follow-up of our recently proposed work on pseudopotential calculation (Ref. [21]) of atoms and molecules within DFT framework, using cartesian coordinate grid. Detailed results are presented to demonstrate the usefulness,…
The hyperpolarizability has been extensively studied to identify universal properties when it is near the fundamental limit. Here, we employ the Monte Carlo method to study the fundamental limit of the second hyperpolarizability. As was…
We use quantum Monte Carlo methods in the framework of the interacting nuclear shell model to calculate the statistical properties of nuclei at finite temperature and/or excitation energies. With this approach we can carry out realistic…
Quantum Monte Carlo (QMC) methods such as Variational Monte Carlo, Diffusion Monte Carlo or Path Integral Monte Carlo are the most accurate and general methods for computing total electronic energies. We will review methods we have…
In order to investigate the effects of nonmagnetic impurities in strongly correlated systems, Quantum Monte Carlo (QMC) simulations have been carried out for the doped two-dimensional Hubbard model with one nonmagnetic impurity. Using a…
A self-contained and tutorial presentation of the diffusion Monte Carlo method for determining the ground state energy and wave function of quantum systems is provided. First, the theoretical basis of the method is derived and then a…
The electrostatic potential in the neighborhood of a biomolecule can be computed thanks to the non-linear divergence-form elliptic Poisson-Boltzmann PDE. Dedicated Monte-Carlo methods have been developed to solve its linearized version (see…
We report a systematic analysis of the performance of a widely used set of Dirac-Fock pseudopotentials for quantum Monte Carlo (QMC) calculations. We study each atom in the periodic table from hydrogen (Z=1) to mercury (Z=80), with the…