Related papers: Bond breaking with auxiliary-field quantum Monte C…
The phase diagram of cuprate high-temperature superconductors is investigated on the basis of the three-band d-p model. We use the optimization variational Monte Carlo method, where improved many-body wave functions have been proposed to…
We use a stochastic series expansion quantum Monte Carlo method to study the phase diagram of the one-dimensional extended Hubbard model at half filling for small to intermediate values of the on-site (U) and nearest-neighbor (V)…
The Holstein model of spinless fermions interacting with dispersionless phonons in one dimension is studied by a Green's function Monte Carlo technique. The ground state energy, first fermionic excited state, density wave correlations, and…
Variational Monte Carlo is a many-body numerical method that scales well with system size. It has been extended to study the Green function only recently by Charlebois and Imada (2020). Here we generalize the approach to systems with open…
We present a reduced-scaling auxiliary-field quantum Monte Carlo (AFQMC) framework designed for large molecular systems and ensembles, with or without coupling to optical cavities. Our approach leverages the natural block sparsity of…
We develop a formalism and present an algorithm for optimization of the trial wave-function used in fixed-node diffusion quantum Monte Carlo (DMC) methods. We take advantage of a basic property of the walker configuration distribution…
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…
We design a novel formalism of determinant quantum Monte Carlo method for the half-filled Hubbard model with on-site Hubbard interaction $U$ and nearest neighbor density-density interaction $V$ on the square lattice. The formalism is free…
We present in detail the recently developed multi-configurational symmetrized projector quantum Monte Carlo (MSPQMC) method for excited states of the Hubbard model. We describe the implementation of the Monte Carlo method for a…
We present a new method for realizing the adiabatic connection approach in density functional theory, which is based on combining accurate variational quantum Monte Carlo calculations with a constrained optimization of the ground state…
We present a plane-wave (PW) implementation of the auxiliary-field quantum Monte Carlo (AFQMC) method within the projector augmented-wave (PAW) formalism in the Vienna ab initio Simulation Package (VASP). By employing an exact inversion of…
We address the calculation of dynamical correlation functions for many fermion systems at zero temperature, using the auxiliary-field quantum Monte Carlo method. The two-dimensional Hubbard hamiltonian is used as a model system. Although…
Quantum Monte Carlo (QMC) methods such as variational Monte Carlo and fixed node diffusion Monte Carlo depend heavily on the quality of the trial wave function. Although Slater-Jastrow wave functions are the most commonly used variational…
We study the Hubbard model using the Cellular Dynamical Mean-Field Theory (CDMFT) with quantum Monte Carlo (QMC) simulations. We present the algorithmic details of CDMFT with the Hirsch-Fye QMC method for the solution of the…
We explore the extended Koopmans' theorem (EKT) within the phaseless auxiliary-field quantum Monte Carlo (AFQMC) method. The EKT allows for the direct calculation of electron addition and removal spectral functions using reduced density…
The subsurface flow is usually subject to uncertain porous media structures. In most cases, however, we only have partial knowledge about the porous media properties. A common approach is to model the uncertain parameters of porous media as…
The diagramatic Monte Carlo method has so far been primarily used in connection with the weak coupling expansion. Here we show that the strong coupling expansion offers a significant advantage: it can be efficiently implemented on both the…
The phase space slicing method of two cutoffs for next-to-leading-order Monte-Carlo style QCD corrections has been applied to many physics processes. The method is intuitive, simple to implement, and relies on a minimum of process dependent…
Recent developments of microscopic mechanical experiments allow the manipulation of individual polymer molecules in two main ways: \textit{uniform} stretching by external forces and \textit{non-uniform} stretching by external fields. Many…
We investigate the antiadiabatic limit of an antiferromagnetic S=1/2 Heisenberg chain coupled to Einstein phonons via a bond coupling. The flow equation method is used to decouple the spin and the phonon part of the Hamiltonian. In the…