相关论文: Quantum Monte Carlo calculations of structural pro…

We report diffusion Monte Carlo (DMC) calculations on MgO in the rock-salt and CsCl structures. The calculations are based on Hartree-Fock pseudopotentials, with the single-particle orbitals entering the correlated wave function being…

We report variational and fixed-node diffusion quantum Monte Carlo (QMC) calculations of anti-ferromagnetic iron oxide (FeO) in the ground state B1 crystal structure. The goal of this study was a systematic investigation of the sensitivity…

The quantum Monte Carlo (QMC) is one of the most promising many-body electronic structure approaches. It employs stochastic techniques for solving the stationary Schr\" odinger equation and for evaluation of expectation values. The key…

In recent years Quantum Monte Carlo techniques provided to be a valuable tool to study strongly interacting Fermi gases at zero temperature. We have used QMC methods to investigate several properties of the two-components Fermi gas at…

We present a finite-temperature canonical-ensemble determinant quantum Monte Carlo algorithm that enforces an exact fermion number and enables stable simulations of correlated lattice fermions. We propose a stabilized QR update that reduces…

This Dissertation presents results of a thorough study of ultracold bosonic and fermionic gases in three-dimensional and quasi-one-dimensional systems. Although the analyses are carried out within various theoretical frameworks…

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…

We have used the variational and diffusion quantum Monte Carlo methods to calculate the energy, pair correlation function, static structure factor, and momentum density of the ground state of the two-dimensional homogeneous electron gas. We…

Quantum Monte Carlo methods are used to calculate various ground state properties of charged bosons in two dimensions, throughout the whole density range where the fluid phase is stable. Wigner crystallization is predicted at $r_s\simeq…

Quantum Monte Carlo (QMC) methods can very accurately compute ground state properties of quantum systems. We applied these methods to a system of boson hard spheres to get exact, infinite system size results for the ground state at several…

In a previous paper, we have described a method to perform Fixed-Node Quantum Monte Carlo calculations for lattice fermions. In this paper, we present an extension of this method, by which it is possible to find information on the…

Monte Carlo is one of the most useful methods to study the quantum Hall problems. In this paper, we introduce a fast lattice Monte Carlo method based on a mathematically exact reformulation of the torus quantum Hall problems from continuum…

We present a Monte Carlo method for the direct evaluation of the difference between the free energies of two crystal structures. The method is built on a lattice-switch transformation that maps a configuration of one structure onto a…

We present a force-biased Monte Carlo (FMC) method for structural modeling of transition metal clusters of Fe, Ni, and Cu with 5 to 60 atoms. By employing the Finnis-Sinclair potential for Fe and the Sutton-Chen potential for Ni and Cu, the…

We employ a combination of the \emph{ab initio} band structure methods and dynamical mean-field theory to determine the electronic structure and phase stability of paramagnetic FeO at high pressure and temperature. Our results reveal a…

Energies of four-quark systems calculated by the static quenched SU(2) lattice Monte Carlo method are analyzed in $2\times 2$ bases for square, rectangle, tilted rectangle, linear and quadrilateral geometry configurations and in $3\times 3$…

We present a massively parallel quantum Monte Carlo based implementation of real-space dynamical mean-field theory for general inhomogeneous correlated fermionic lattice systems. As a first application, we study magnetic order in a binary…

The effectiveness of the recently developed Fixed-Node Quantum Monte Carlo method for lattice fermions, developed by van Leeuwen and co-workers, is tested by applying it to the 1D Kondo lattice, an example of a one-dimensional model with a…

We study several aspects of the recently introduced fixed-phase spin-orbit diffusion Monte Carlo (FPSODMC) method, in particular, its relation to the fixed-node method and its potential use as a general approach for electronic structure…

We develop a quantum Monte Carlo method to estimate the ground-state energy of a fermionic many-particle system in the configuration-interaction shell model approach. The fermionic sign problem is circumvented by using a guiding wave…