相关论文: Coupled Cluster as an impurity solver for Green's …

Cluster Perturbation Theory (CPT) is a computationally economic method commonly used to estimate the momentum and energy resolved single-particle Green's function. It has been used extensively in direct comparisons with experiments that…

The central problem in electronic structure theory is the computation of the eigenvalues of the electronic Hamiltonian -- an unbounded, self-adjoint operator acting on a Hilbert space of antisymmetric functions. Coupled cluster (CC)…

A reformulation of site-occupation embedding theory (SOET) in terms of Green's functions is presented. Referred to as site-occupation--Green's function embedding theory (SOGET), this novel extension of density-functional theory for model…

The self-energy embedding theory (SEET), in which the active space self-energy is embedded in the self-energy obtained from a perturbative method treating the non-local correlation effects, was recently developed in our group. In SEET the…

This study introduces a systematic approach for analyzing strongly correlated systems by adapting the conventional quantum cluster method to a quantum circuit model. We have developed a more concise formula for calculating the cluster's…

We demonstrate in the present study that self-consistent calculations based on the self-energy functional theory (SFT) are possible for the electronic structure of realistic systems in the context of quantum chemistry. We describe the…

We investigate the cluster size convergence of the energy and observables using two forms of density matrix embedding theory (DMET): the original cluster form (CDMET) and a new formulation motivated by the dynamical cluster approximation…

We present an embedding scheme for periodic systems that facilitates the treatment of the physically important part (here the unit cell) with advanced electronic-structure methods, that are computationally too expensive for periodic…

We present important use cases and limitations when considering results obtained from Cluster Perturbation Theory (CPT). CPT combines the solutions of small individual clusters of an infinite lattice system with the Bloch theory of…

A method to calculate the one-body Green's function for ground states of correlated electron materials is formulated by extending the variational Monte Carlo method. We benchmark against the exact diagonalization (ED) for the one- and…

Coupled-cluster (CC) theory and Green's function many-body perturbation theory (MBPT) have long evolved as distinct yet complementary frameworks for describing electronic correlation. While CC methods employ exponential wavefunction…

The self-consistent theory of the correlation effects in Highly Correlated Systems(HCS) is presented. The novel Irreducible Green's Functions(IGF) method is discused in detail for the Hubbard model and random Hubbard model. The…

Nanoscale physics and dynamical mean field theory have both generated increased interest in complex quantum impurity problems and so have focused attention on the need for flexible quantum impurity solvers. Here we demonstrate that the…

We adapt the Coupled Cluster Method to solid state strongly correlated lattice Hamiltonians extending the Coupled Cluster linear response method to the calculation of electronic spectra and obtaining the space-time Fourier transforms of…

Unitary coupled cluster (UCC), originally developed as a variational alternative to the popular traditional coupled cluster method, has seen a resurgence as a functional form for use on quantum computers. However, the number of excitors…

A unitary coupled-cluster (UCC) form for the wavefunction in the variational quantum eigensolver has been suggested as a systematic way to go beyond the mean-field approximation and include electron correlation in solving quantum chemistry…

We propose a new model to approximate the wave response of waveguides containing an arbitrary number of small inclusions. The theory is developed to consider any one-dimensional waveguide (longitudinal, flexural, shear, torsional waves or a…

The development of numerical methods capable of simulating realistic materials with strongly correlated electrons, with controllable errors, is a central challenge in quantum many-body physics. Here we describe how a hybrid between…

We incorporate a solver for the fragment problem with accuracy beyond coupled cluster singles and doubles (CCSD) into the previously proposed static embedding framework, MPCC. To this end, we employ a CCSDT solver for the fragment…

Coupled cluster Green's function (GFCC) calculation has drawn much attention in the recent years for targeting the molecular and material electronic structure problems from a many body perspective in a systematically improvable way.…