Quantum Monte Carlo simulation

Contemporary scientific studies often rely on the understanding of complex quantum systems via computer simulation. This paper initiates the statistical study of quantum simulation and proposes a Monte Carlo method for estimating analytically intractable quantities. We derive the bias and variance for the proposed Monte Carlo quantum simulation estimator and establish the asymptotic theory for the estimator. The theory is used to design a computational scheme for minimizing the mean square error of the estimator.Comment: Published in at http://dx.doi.org/10.1214/10-AOAS406 the Annals of Applied Statistics (http://www.imstat.org/aoas/) by the Institute of Mathematical Statistics (http://www.imstat.org

Efficient Monte Carlo Calculations of the One-Body Density

An alternative Monte Carlo estimator for the one-body density rho(r) is presented. This estimator has a simple form and can be readily used in any type of Monte Carlo simulation. Comparisons with the usual regularization of the delta-function on a grid show that the statistical errors are greatly reduced. Furthermore, our expression allows accurate calculations of the density at any point in space, even in the regions never visited during the Monte Carlo simulation. The method is illustrated with the computation of accurate Variational Monte Carlo electronic densities for the Helium atom (1D curve) and for the water dimer (3D grid containing up to 51x51x51=132651 points).Comment: 12 pages with 3 postscript figure

The Coupled Electronic-Ionic Monte Carlo Simulation Method

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 developed to perform QMC for the electrons coupled to a classical Monte Carlo simulation of the ions. In this method, one estimates the Born-Oppenheimer energy E(Z) where Z represents the ionic degrees of freedom. That estimate of the energy is used in a Metropolis simulation of the ionic degrees of freedom. Important aspects of this method are how to deal with the noise, which QMC method and which trial function to use, how to deal with generalized boundary conditions on the wave function so as to reduce the finite size effects. We discuss some advantages of the CEIMC method concerning how the quantum effects of the ionic degrees of freedom can be included and how the boundary conditions can be integrated over. Using these methods, we have performed simulations of liquid H2 and metallic H on a parallel computer.Comment: 27 pages, 10 figure

Monte Carlo simulation of recrystallization

A Monte Carlo computer simulation technique, in which a continuum system is modeled employing a discrete lattice, has been applied to the problem of recrystallization. Primary recrystallization is modeled under conditions where the degree of stored energy is varied and nucleation occurs homogeneously (without regard for position in the microstructure). The nucleation rate is chosen as site saturated. Temporal evolution of the simulated microstructures is analyzed to provide the time dependence of the recrystallized volume fraction and grain sizes. The recrystallized volume fraction shows sigmoidal variations with time. The data are approximately fit by the Johnson-Mehl-Avrami equation with the expected exponents, however significant deviations are observed for both small and large recrystallized volume fractions. Under constant rate nucleation conditions, the propensity for irregular grain shapes is decreased and the density of two sided grains increases

Replica Monte Carlo Simulation (Revisited)

In 1986, Swendsen and Wang proposed a replica Monte Carlo algorithm for spin glasses [Phys. Rev. Lett. 57 (1986) 2607]. Two important ingredients are present, (1) the use of a collection of systems (replicas) at different of temperatures, but with the same random couplings, (2) defining and flipping clusters. Exchange of information between the systems is facilitated by fixing the tau spin (tau=sigma^1\sigma^2) and flipping the two neighboring systems simultaneously. In this talk, we discuss this algorithm and its relationship to replica exchange (also known as parallel tempering) and Houdayer's cluster algorithm for spin glasses. We review some of the early results obtained using this algorithm. We also present new results for the correlation times of replica Monte Carlo dynamics in two and three dimensions and compare them with replica exchange.Comment: For "Statistical Physics of Disordered Systems and Its Applications", 12-15 July 2004, Shonan Village Center, Hayama, Japan, 7 page

Random walks near Rokhsar-Kivelson points

There is a class of quantum Hamiltonians known as Rokhsar-Kivelson(RK)-Hamiltonians for which static ground state properties can be obtained by evaluating thermal expectation values for classical models. The ground state of an RK-Hamiltonian is known explicitly, and its dynamical properties can be obtained by performing a classical Monte Carlo simulation. We discuss the details of a Diffusion Monte Carlo method that is a good tool for studying statics and dynamics of perturbed RK-Hamiltonians without time discretization errors. As a general result we point out that the relation between the quantum dynamics and classical Monte Carlo simulations for RK-Hamiltonians follows from the known fact that the imaginary-time evolution operator that describes optimal importance sampling, in which the exact ground state is used as guiding function, is Markovian. Thus quantum dynamics can be studied by a classical Monte Carlo simulation for any Hamiltonian that is free of the sign problem provided its ground state is known explicitly.Comment: 12 pages, 9 figures, RevTe

Monte Carlo Modeling of Spin FETs Controlled by Spin-Orbit Interaction

A method for Monte Carlo simulation of 2D spin-polarized electron transport in III-V semiconductor heterojunction FETs is presented. In the simulation, the dynamics of the electrons in coordinate and momentum space is treated semiclassically. The density matrix description of the spin is incorporated in the Monte Carlo method to account for the spin polarization dynamics. The spin-orbit interaction in the spin FET leads to both coherent evolution and dephasing of the electron spin polarization. Spin-independent scattering mechanisms, including optical phonons, acoustic phonons and ionized impurities, are implemented in the simulation. The electric field is determined self-consistently from the charge distribution resulting from the electron motion. Description of the Monte Carlo scheme is given and simulation results are reported for temperatures in the range 77-300 K.Comment: 18 pages, 7 figure

Strict Detailed Balance is Unnecessary in Monte Carlo Simulation

Detailed balance is an overly strict condition to ensure a valid Monte Carlo simulation. We show that, under fairly general assumptions, a Monte Carlo simulation need satisfy only the weaker balance condition. Not only does our proof show that sequential updating schemes are correct, but also it establishes the correctness of a whole class of new methods that simply leave the Boltzmann distribution invariant.Comment: 8 pages. LaTeX style. To appear in J. Chem. Phy