相关论文: Quantum statistics and the momentum distribution o…
The one-particle density matrix of a one-dimensional system of fermions featuring a hard-core repulsive interaction at short distances can be computed (numerically) exactly by means of the continuous-space Worm Algorithm, without any sign…
Macroscopic systems of hydrogen molecules exhibit a rich thermodynamic phase behavior. Due to the simplicity of the molecular constituents a detailed exploration of the thermal properties of these boson systems at low temperatures is of…
The new numerical version of the Wigner approach to quantum mechanics for treatment thermodynamic properties of strongly coupled systems of particles has been developed for extreme conditions, when analytical approximations obtained in…
A detailed description is provided of a new Worm Algorithm, enabling the accurate computation of thermodynamic properties of quantum many-body systems in continuous space, at finite temperature. The algorithm is formulated within the…
The basic problem in equilibrium statistical mechanics is to compute phase space average, in which Monte Carlo method plays a very important role. We begin with a review of nonlocal algorithms for Markov chain Monte Carlo simulation in…
We present predictions for the statistical error due to finite sampling in the presence of thermal fluctuations in molecular simulation algorithms. Specifically, we establish how these errors depend on Mach number, Knudsen number, number of…
We present results of computer simulations of a parahydrogen cluster of a thousand molecules, corresponding to approximately 4 nm in diameter, at temperatures between 1 K and 10 K. Examination of structural properties suggests that the…
The possibility that disorder may stabilize a superfluid phase of para-hydrogen in two dimensions is investigated theoretically by means of Quantum Monte Carlo simulations. We model disorder using a random distribution of scatterers, and…
The hierarchy of equations for reduced density matrices that describes a thermodynamically equilibrium quantum system obtained earlier by the author is investigated in the momentum representation. In the paper it is shown that the use of…
One-particle energy eigenfunctions are used to obtain quantum averages in many particle systems. These are based on the effective local field due to fixed neighbors in classical phase space, while the averages account for the…
Quantum Monte Carlo data are often afflicted with distributions that resemble lognormal probability distributions and consequently their statistical analysis can not be based on simple Gaussian assumptions. To this extent a method is…
The thermodynamics of solid (hcp) He-4 is studied theoretically by means of unbiased Monte Carlo simulations at finite temperature, in a wide range of density. This study complements and extends previous theoretical work, mainly by…
We introduce an efficient scheme for the molecular dynamics of electronic systems by means of quantum Monte Carlo. The evaluation of the (Born-Oppenheimer) forces acting on the ionic positions is achieved by two main ingredients: i) the…
The momentum distribution and atomic kinetic energy of the two isotopes of helium in a liquid mixture at temperature T=2 K are computed by quantum Monte Carlo simulations. Quantum statistics is fully included for He-4, whereas He-3 atoms…
We describe a quantum algorithm to compute the density of states and thermal equilibrium properties of quantum many-body systems. We present results obtained by running this algorithm on a software implementation of a 21-qubit quantum…
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…
We study molecular para-hydrogen (p-${\rm H_{2}}$) and ortho-deuterium (o-${\rm D_{2}}$) in two dimensions and in the limit of zero temperature by means of the diffusion Monte Carlo method. We report energetic and structural properties of…
Equilibrium statistical mechanics is intended to link the microscopic dynamics of particles to the thermodynamic laws for macroscopic quantities. However, the modern statistical theory is faced with significant difficulties, as applied to…
Coulomb and log-gases are exchangeable singular Boltzmann-Gibbs measures appearing in mathematical physics at many places, in particular in random matrix theory. We explore experimentally an efficient numerical method for simulating such…
We present an exact numerical study of the scaling of density and momentum distribution functions of harmonically trapped one-dimensional bosons with repulsive contact interactions at zero and finite temperatures. We use path integral…