相关论文: Introduction to the Diffusion Monte Carlo Method

This paper proposes an efficient method for the simultaneous estimation of the state of a quantum system and the classical parameters that govern its evolution. This hybrid approach benefits from efficient numerical methods for the…

Quantum Monte Carlo (QMC) is a stochastic method which has been particularly successful for ground-state electronic structure calculations but mostly unexplored for the computation of excited-state energies. Here, we show that, within a…

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…

An inhomogeneous backflow transformation for many-particle wave functions is presented and applied to electrons in atoms, molecules, and solids. We report variational and diffusion quantum Monte Carlo VMC and DMC energies for various…

We present a framework of an auxiliary field quantum Monte Carlo (QMC) method for multi-orbital Hubbard models. Our formulation can be applied to a Hamiltonian which includes terms for on-site Coulomb interaction for both intra- and…

We describe a path-integral ground-state quantum Monte Carlo method for light nuclei in continuous space. We show how to efficiently update and sample the paths with spin-isospin dependent and spin-orbit interactions. We apply the method to…

We introduce a Monte Carlo algorithm to efficiently compute transport properties of chaotic dynamical systems. Our method exploits the importance sampling technique that favors trajectories in the tail of the distribution of displacements,…

In this work, we present an extensive computational study on the Ziff-Gulari-Barshad (ZGB) model extended in order to include the spatial diffusion of oxygen atoms and carbon monoxide molecules, both adsorbed on the surface. In our…

By using exact Path Integral Monte Carlo methods we calculate the equation of state of an interacting Bose gas as a function of temperature both below and above the superfluid transition. The universal character of the equation of state for…

High-quality random samples of quantum states are needed for a variety of tasks in quantum information and quantum computation. Searching the high-dimensional quantum state space for a global maximum of an objective function with many local…

We provide an overview of Monte Carlo algorithms based on Markovian stochastic dynamics of interacting and reacting many-particle systems not in thermal equilibrium. These agent-based simulations are an effective way of introducing students…

We address the computation of ground-state properties of chemical systems and realistic materials within the auxiliary-field quantum Monte Carlo method. The phase constraint to control the fermion phase problem requires the random walks in…

Here we present the derivation, description and results of a Monte Carlo-based algorithm for simulating inelastic scattering of photo-electrons when passing through some scattering medium, such as a gas atmosphere or a solid material. The…

Ground state properties of multi-orbital Hubbard models are investigated by the auxiliary field quantum Monte Carlo method. A Monte Carlo technique generalized to the multi-orbital systems is introduced and examined in detail. The algorithm…

We have used diffusion Monte Carlo (DMC) simulations to calculate the energy barrier for H$_2$ dissociation on the Mg(0001) surface. The calculations employ pseudopotentials and systematically improvable B-spline basis sets to expand the…

The energies of $^{3}H$, $^{3}He$, and $^{4}He$ ground states, the ${\frac{3}{2}}^{-}$ and ${\frac{1}{2}}^{-}$ scattering states of $^{5}He$, the ground states of $^{6}He$, $^{6}Li$, and $^{6}Be$ and the $3^{+}$ and $0^{+}$ excited states…

We introduce a novel many body method which combines two powerful many body techniques, viz., quantum Monte Carlo and coupled cluster theory. Coupled cluster wave functions are introduced as importance functions in a Monte Carlo method…

We develop a quantum Monte Carlo method for many fermions that allows the use of any one-particle basis. It projects out the ground state by random walks in the space of Slater determinants. An approximate approach is formulated to control…

Monte Carlo simulation is one of the most important tools in the study of diffusion processes. For constant diffusion coefficients, an appropriate Gaussian distribution of particle's steplengths can generate exact results, when compared…

We investigate energy transport in several two-level atom or spin-1/2 models by a direct coupling to heat baths of different temperatures. The analysis is carried out on the basis of a recently derived quantum master equation which…