Related papers: Site-occupation--Green's function embedding theory…

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…

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…

We present an efficient implementation of a surface Green's-function method for atomistic modeling of surfaces within the framework of density functional theory using a pseudopotential localized basis set approach. In this method, the…

We introduce a spectral density functional theory which can be used to compute energetics and spectra of real strongly--correlated materials using methods, algorithms and computer programs of the electronic structure theory of solids. The…

We present a rigorous framework that combines single-particle Green's function theory with density functional theory based on a separation of electron-electron interactions into short-range and long-range components. Short-range…

We examine the performance of the density matrix embedding theory (DMET) recently proposed in [G. Knizia and G. K.-L. Chan, Phys. Rev. Lett. 109, 186404 (2012)]. The core of this method is to find a proper one-body potential that generates…

This review explains the relationship between density functional theory and strongly correlated models using the simplest possible example, the two-site Hubbard model. The relationship to traditional quantum chemistry is included. Even in…

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…

Density functional theory (DFT) embedding provides a formally exact framework for interfacing correlated wave-function theory (WFT) methods with lower-level descriptions of electronic structure. Here, we report techniques to improve the…

Suppression of rectification at metal--Mott-insulator interfaces, which is previously shown by numerical solutions to the time-dependent Schr\"odinger equation and experiments on real devices, is reinvestigated theoretically by…

In contrast to the original Kohn-Sham (KS) formalism, we propose a density functional theory (DFT) with fractional orbital occupations for the study of ground states of many-electron systems, wherein strong static correlation is shown to be…

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 introduce a machine-learning density-functional-theory formalism for the spinless Hubbard model in one dimension at both zero and finite temperature. In the zero-temperature case this establishes a one-to-one relation between the site…

The self-energy-functional approach proposed recently is applied to the single-band Hubbard model at half-filling to study the Mott-Hubbard metal-insulator transition within the most simple but non-trivial approximation. This leads to a…

A new theoretical framework for the nonequilibrium Green's function (NEGF) scheme is presented to account for the discrete nature of impurities doped in semiconductor nanostructures. The short-range part of impurity potential is included as…

We evaluate the one-particle and double-occupied Green functions for the Hubbard model at half-filling using the moment approach of Nolting. Our starting point is a self-energy, $\Sigma(\vec{k},\omega)$, which has a single pole,…

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…

We study the interacting, symmetrically coupled single impurity Anderson model. By employing the nonequilibrium Green's function formalism, we establish an exact relationship between the steady-state charge current flowing through the…

We propose a minimal effective impurity model that captures the phenomenology of the Mott-Hubbard metal-insulator transition (MIT) of the half-filled Hubbard model on the Bethe lattice in infinite dimensions as observed by dynamical mean…

Density matrix embedding theory (DMET) describes finite fragments in the presence of a surrounding environment. In contrast to most embedding methods, DMET explicitly allows for quantum entanglement between both. In this chapter, we discuss…