Related papers: Computation of ground-state properties in molecula…
We propose a new quantum Monte Carlo algorithm to compute fermion ground-state properties. The ground state is projected from an initial wavefunction by a branching random walk in an over-complete basis space of Slater determinants. By…
We describe and discuss a recently proposed quantum Monte Carlo algorithm to compute the ground-state properties of various systems of interacting fermions. In this method, the ground state is projected from an initial wave function by a…
We formulate a quantum Monte Carlo (QMC) method for calculating the ground state of many-boson systems. The method is based on a field-theoretical approach, and is closely related to existing fermion auxiliary-field QMC methods which are…
The recently developed auxiliary field diffusion Monte Carlo method is applied to compute the equation of state and the compressibility of neutron matter. By combining diffusion Monte Carlo for the spatial degrees of freedom and auxiliary…
Auxiliary-field quantum Monte Carlo methods enable the calculation of thermal and ground state properties of correlated quantum many-body systems in model spaces that are many orders of magnitude larger than those that can be treated by…
We propose a quantum Monte Carlo approach to solve the ground state many-body Schrodinger equation for the electronic ground state. The method combines optimization from variational Monte Carlo and propagation from auxiliary field quantum…
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…
The auxiliary-field quantum Monte Carlo (AFMC) method is a powerful and widely used technique for ground-state and finite-temperature simulations of quantum many-body systems. We introduce several algorithmic improvements for…
The auxiliary-field quantum Monte Carlo (AFQMC) method is a general numerical method for correlated many-electron systems, which is being increasingly applied in lattice models, atoms, molecules, and solids. Here we introduce the theory and…
The Diffusion Monte Carlo method is devoted to the computation of electronic ground-state energies of molecules. In this paper, we focus on implementations of this method which consist in exploring the configuration space with a {\bf fixed}…
The auxiliary-field quantum Monte Carlo (AFQMC) method provides a computational framework for solving the time-independent Schroedinger equation in atoms, molecules, solids, and a variety of model systems. AFQMC has recently witnessed…
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…
Accurately determining ground-state properties of quantum many-body systems remains one of the major challenges of quantum simulation. In this work, we present a protocol for estimating the ground-state energy using only global time…
We show how symmetry properties can be used to greatly increase the accuracy and efficiency in auxiliary-field quantum Monte Carlo (AFQMC) calculations of electronic systems. With the Hubbard model as an example, we study symmetry…
A new efficient numerical algorithm for interacting fermion systems is proposed and examined in detail. The ground state is expressed approximately by a linear combination of numerically chosen basis states in a truncated Hilbert space. Two…
Ground-state properties are central to our understanding of quantum many-body systems. At first glance, it seems natural and essential to obtain the ground state before analyzing its properties; however, its exponentially large Hilbert…
We formulate and characterize a new constraint for Auxiliary Field Quantum Monte Carlo (AFQMC) applicable for general fermionic systems, which allows for the accumulation of phase in the random walk but disallows walkers with a magnitude of…
We present an \textit{ab initio} auxiliary field quantum Monte Carlo method for studying the electronic structure of molecules, solids, and model Hamiltonians at finite temperature. The algorithm marries the \textit{ab initio} phaseless…
We propose a quantum inverse iteration algorithm which can be used to estimate the ground state properties of a programmable quantum device. The method relies on the inverse power iteration technique, where the sequential application of the…
The phaseless Auxiliary Field Quantum Monte Carlo method provides a well established approximation scheme for accurate calculations of ground state energies of many-fermions systems. Here we apply the method to the calculation of imaginary…