相关论文: Integrating Subsystem Embedding Subalgebras and Co…

In complex systems, it is often the case that the region of interest forms only one part of a much larger system. The idea of joining two different quantum simulations - a high level calculation on the active region of interest, and a low…

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 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…

Coupled cluster Green's function (CCGF) approach has drawn much attention in recent years for targeting the molecular and material electronic structure problems from a many-body perspective in a systematically improvable way. Here, we will…

In this paper we outline the extension of recently introduced the sub-system embedding sub-algebras coupled cluster (SES-CC) formalism to the unitary CC formalism. In analogy to the standard single-reference SES-CC formalism, its unitary CC…

We discuss reduced-scaling strategies employing recently introduced sub-system embedding sub-algebras coupled-cluster formalism (SES-CC) to describe many-body systems. These strategies utilize properties of the SES-CC formulations where the…

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…

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…

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…

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…

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…

We present two new developments for computing excited state energies within the $GW$ approximation. First, calculations of the Green's function and the screened Coulomb interaction are decomposed into two parts: one is deterministic while…

Within the self-energy embedding theory (SEET) framework, we study coupled cluster Green's function (GFCC) method in two different contexts: as a method to treat either the system or environment present in the embedding construction. Our…

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…

We present a new quantum embedding theory called dynamical configuration interaction (DCI) that combines wave function and Green's function theories. DCI captures static correlation in a correlated subspace with configuration interaction…

Quantum embedding methods have recently developed significantly to model large molecular structures. This work proposes a novel wave function theory in density functional theory (WTF-in-DFT) embedding scheme based on pair-coupled cluster…

Green's function provides an inherent connection between theoretical analysis and numerical methods for elliptic partial differential equations, and general absence of its closed-form expression necessitates surrogate modeling to guide the…

In this paper, we propose a new Green's function embedding method called PEXSI-$\Sigma$ for describing complex systems within the Kohn-Sham density functional theory (KSDFT) framework, after revisiting the physics literature of Green's…

The three key elements of a quantum simulation are state preparation, time evolution, and measurement. While the complexity scaling of time evolution and measurements are well known, many state preparation methods are strongly…

We discuss the analytic and diagrammatic structure of ionization potential (IP) and electron affinity (EA) equation-of-motion coupled-cluster (EOM-CC) theory, in order to put it on equal footing with the prevalent $GW$ approximation. The…