相关论文: A diffusion Monte Carlo study of small para-Hydrog…

In this Ph.D. thesis quantum Monte Carlo methods are applied to investigate the properties of a number of ultracold quantum systems. In Chapter 1 we discuss the analytical approaches and approximations used in the subsequent Chapters; also…

We have studied the spin-polarized three-dimensional homogeneous electron gas using the diffusion quantum Monte Carlo method, with trial wave functions including backflow and three-body correlations in the Jastrow factor, and we have used…

We describe a Monte Carlo procedure which allows sampling of the disjoint configuration spaces associated with crystalline and fluid phases, within a single simulation. The method utilises biased sampling techniques to enhance the…

We report diffusion quantum Monte Carlo calculations of three-dimensional Wigner crystals in the density range r_s=100-150. We have tested different types of orbital for use in the approximate wave functions but none improve upon the simple…

We present a version of the T-moves approach for treating nonlocal pseudopotentials in diffusion Monte Carlo which has much smaller time-step errors than the existing T-moves approaches, while at the same time preserving desirable features…

Extensive Monte Carlo simulations of bulk liquid para-hydrogen at a temperature T=16.5 K have been carried out using the continuous-space Worm Algorithm. Results for the momentum distribution, as well as for the kinetic energy per particle…

We used a diffusion Monte Carlo technique to describe the properties of fully-heavy compact arrangements (no dibaryon molecules) including six quarks and no antiquarks within the framewok of a constituent quark model. Only arrangements…

We present an efficient method to find minimum energy structures using energy estimates from accurate quantum Monte Carlo calculations. This method involves a stochastic process formed from the stochastic energy estimates from Monte Carlo…

In this paper, we propose and analyze a new stochastic homogenization method for diffusion equations with random and fast oscillatory coefficients. In the proposed method, the homogenized solutions are sought through a two-stage procedure.…

By variational Monte-Carlo method developed Ceperley et al. for the simulation of fermi systems in macroscopic confining potential well we simulate various spin ground states of the coulomb clusters with 2,3 and 4 particles in a broad…

Variational and diffusion quantum Monte Carlo (VMC and DMC) methods with Slater-Jastrow-backflow trial wave functions are used to study the spin-polarized three-dimensional uniform electron fluid. We report ground state VMC and DMC energies…

In this article, we report a fully ab initio variational Monte Carlo study of the linear, and periodic chain of Hydrogen atoms, a prototype system providing the simplest example of strong electronic correlation in low dimensions. In…

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…

A rich literature has been produced on the quantum states of atoms and molecules confined into infinite potential wells with a specified symmetry. Apart from their interest as basic quantum systems, confined atoms and molecules are useful…

In this thesis, I discuss the use of the Auxiliary Field Diffusion Monte Carlo method to compute the ground state of nuclear Hamiltonians, and I show several applications to interesting problems both in nuclear physics and in nuclear…

Computing systems interacting with real-world processes must safely and reliably process uncertain data. The Monte Carlo method is a popular approach for computing with such uncertain values. This article introduces a framework for…

Nowadays, there is pressing demand for sustainable energy sources, or clean and 'green' fuel and hydrogen is a perfect candidate. It can be made by dissociating methane with the energy input compensated by metal-hydrogen bond formation.…

We study the efficiency, precision and accuracy of all-electron variational and diffusion quantum Monte Carlo calculations using Slater basis sets. Starting from wave functions generated by Hartree-Fock and density functional theory, we…

At 300-3000K and 1-500MPa, variations of relative contents for small water clusters (H2O)n (n=1~6) were calculated by using statistical mechanical methods. First, 9 kinds of small water clusters were selected and their structures were…

We study cluster perturbation theory [Phys. Rev. Lett. \textbf{84}, 522 (2000)] when auxiliary field quantum Monte Carlo method is used for solving the cluster hamiltonian. As a case study, we calculate the spectral functions of the Hubbard…