Related papers: Exploring Coupled Cluster Green's function as a me…
We apply the Green's function coupled cluster singles and doubles (GFCCSD) impurity solver to realistic impurity problems arising for strongly correlated solids within the self-energy embedding theory (SEET) framework. We describe the…
We investigate the performance of Green's function coupled cluster singles and doubles (CCSD) method as a solver for Green's function embedding methods. To develop an efficient CC solver, we construct the one-particle Green's function from…
Embedding theories became important approaches used for accurate calculations of both molecules and solids. In these theories, a small chosen subset of orbitals is treated with an accurate method, called an impurity solver, capable of…
The Green's function coupled cluster (GFCC) method is a powerful many-body tool for computing the electronic structure of molecular and periodic systems, especially when electrons of the system are strongly correlated. However, for the GFCC…
We present a detailed discussion of self-energy embedding theory (SEET) which is a quantum embedding scheme allowing us to describe a chosen subsystem very accurately while keeping the description of the environment at a lower cost. We…
Ab initio quantum chemistry calculations for systems with large active spaces are notoriously difficult and cannot be successfully tackled by standard methods. In this letter, we generalize a Green's function QM/QM embedding method called…
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…
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.…
We present a theoretical framework and implementation details for self-energy embedding theory (SEET) with the GW approximation for the treatment of weakly correlated degrees of freedom and configuration interactions solver for handing the…
We present a molecular extension of our recently proposed Green's function embedding method, interacting-bath dynamical embedding theory (ibDET), for computing charged excitation energies at the $GW$ and EOM-CCSD levels. Starting from…
In this paper we analyze new approximations of the Green's function coupled cluster (GFCC) method where locations of poles are improved by extending the excitation level of inner auxiliary operators. These new GFCC approximations can be…
We present a new theoretical approach, unrestricted self-energy embedding theory (USEET) that is a Green's function embedding theory used to study problems in which an open, embedded system exchanges electrons with the environment. USEET…
Using the cumulant Green's functions method (CGFM), we study the single impurity Anderson model (SIAM). The CGFM starting point is a diagonalization of the SIAM Hamiltonian expressed in a semi-chain form, containing N sites, viz., a…
In this study, we introduce a novel approach to coupled-cluster Green's function (CCGF) embedding by seamlessly integrating conventional CCGF theory with the state-of-the-art sub-system embedding sub-algebras coupled cluster (SES-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…
Green's function methods within many-body perturbation theory provide a general framework for treating electronic correlations in excited states. Here we investigate the cumulant form of the one-electron Green's function based on the…
Tailored coupled cluster theory represents a computationally inexpensive way to describe static and dynamical electron correlation effects. In this work, we scrutinize the performance of various tailored coupled cluster methods externally…
We report an exhaustive study of the performance of different variants of Green function methods for the spherium model in which two electrons are confined to the surface of a sphere and interact via a genuine long-range Coulomb operator.…
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…
Quantitative simulation of electronic structure of solids requires treating local and non-local electron correlations on an equal footing. We present a new ab initio formulation of Green's function embedding which, unlike dynamical…