Related papers: Spin-unrestricted self-energy embedding theory
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…
We present an implementation of the self-energy embedding theory (SEET) for periodic systems and provide a fully self-consistent embedding solution for a simple realistic periodic problem - 1D crystalline hydrogen - that displays many of…
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 cost of the exact solution of the many-electron problem is believed to be exponential in the number of degrees of freedom, necessitating approximations that are controlled and accurate but numerically tractable. In this paper, we show…
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…
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…
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…
The problem of spin-dependent transport of electrons through a finite array of quantum dots attached to 1D quantum wire (spin gun) for various semiconductor materials is studied. Unlike the model considered in [1] a model proposed here is…
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…
Quantum embedding theories are promising approaches to investigate strongly-correlated electronic states of active regions of large-scale molecular or condensed systems. Notable examples are spin defects in semiconductors and insulators. We…
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 theoretical study of diffusive superconducting systems with extrinsic spin-orbit coupling and arbitrarily strong impurity potential. We derive from a microscopic Hamiltonian a diffusion equation for the quasi-classical Green…
A generalized Green's function theory is developed to simulate the inelastic electron tunneling spectroscopy (IETS) of molecular junctions. It has been applied to a realistic molecular junction with an octanedithiolate embedded between two…
A new perturbational approach to spectral and thermal properties of strongly correlated electron systems is presented: The Anderson model is reexamined for $U\to\infty$\,, and it is shown that an expansion of Green's functions with respect…
We introduce an integrable model of spin-polarized interacting electrons subject to a spin-conserving spin-orbit interaction. Using Bethe Ansatz and conformal field theory we calculate the exact large-time single-electron and density…
The accurate description of open-shell molecules, in particular of transition metal complexes and clusters, is still an important challenge for quantum chemistry. While density-functional theory (DFT) is widely applied in this area, the…
We present a general embedding theory of electronic excitations of a relatively small, localized system in contact with an extended, chemically complex environment. We demonstrate how to include the screening response of the environment…
We present an implementation of Triplet Excitation-Energy Transfer (TEET) couplings based on subsystem-based Time-Dependent Density-Functional Theory (sTDDFT). TEET couplings are systematically investigated by comparing "exact" and…