Related papers: Auxiliary-field quantum Monte Carlo study of first…
We present a method for calculating first-order response properties in phaseless auxiliary field quantum Monte Carlo (AFQMC) through the application of automatic differentiation (AD). Biases and statistical efficiency of the resulting…
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…
The quantum Monte Carlo algorithm is arguably one of the most powerful computational many-body methods, enabling accurate calculation of many properties in interacting quantum systems. In the presence of the so-called sign problem, the…
We present an implementation of phaseless Auxiliary-Field Quantum Monte Carlo (ph-AFQMC) utilizing graphical processing units (GPUs). The AFQMC method is recast in terms of matrix operations which are spread across thousands of processing…
In this work, we test a recently developed method to enhance classical auxiliary-field quantum Monte Carlo (AFQMC) calculations with quantum computers against examples from chemistry and material science, representatives of classes of…
We introduce a method that combines the power of both the lattice Green function Monte Carlo (LGFMC) with the auxiliary field techniques (AFQMC), and allows us to compute exact ground state properties of the Hubbard model for U<~ 4t on…
We employ constrained path Auxiliary Field Quantum Monte Carlo (AFQMC) in the pursuit of studying physical nuclear systems using a lattice formalism. Since AFQMC has been widely used in the study of condensed-matter systems such as the…
Ab initio auxiliary-field quantum Monte Carlo (AFQMC) is a systematically improvable many-body method, but its application to extended solids has been severely limited by unfavorable computational scaling and memory requirements that…
In the study of strongly-correlated, many-electron systems, the Hubbard Kanamori (HK) model has emerged as one of the prototypes for transition metal oxide physics. The model is multi-band in nature and contains Hund's coupling terms, which…
We present near-term quantum algorithms for auxiliary-field quantum Monte Carlo (AFQMC), viewed as imaginary-time projection for ground-state calculation as an ensemble of one-body propagators driven by stochastic fields $\Omega$. Starting…
We introduce a black-box auxiliary field quantum Monte Carlo (AFQMC) approach to perform highly accurate electronic structure calculations using configuration interaction singles and doubles (CISD) trial states. This method consistently…
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…
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…
Phaseless auxiliary-field quantum Monte Carlo (ph-AFQMC) has emerged as a promising electronic structure method for correlated electronic systems. However, the quality of its predictions depends critically on the choice of trial…
A systematically improvable wave function is proposed for the numerical solution of strongly correlated systems. With a stochastic optimization method, based on the auxiliary field quantum Monte Carlo technique, an effective temperature…
Quantum Monte Carlo (QMC) methods are one of the most important tools for studying interacting quantum many-body systems. The vast majority of QMC calculations in interacting fermion systems require a constraint to control the sign problem.…
Spin-orbit coupling (SOC) is incorporated into the phaseless plane-wave-based auxiliary-field quantum Monte Carlo (pw-AFQMC) method. This integration is implemented using optimized multiple-projector norm-conserving pseudopotentials, which…
The Auxiliary-Field Quantum Monte Carlo (AFQMC) algorithm is a powerful quantum many-body method that can be used successfully as an alternative to standard quantum chemistry approaches to compute the ground state of many body systems, such…
We investigate the phase diagram and the mechanism for the sign problem to appear in finite density QCD at strong coupling in a combined framework of the auxiliary field Monte-Carlo (AFMC) and the chiral angle fixing (CAF) methods. When…
Hybrid light-matter polaritonic states have shown great promise for altering already known and enabling novel chemical reactions and controlling photophysical phenomena. This field has recently become one of the most prominent and active…