相关论文: Towards ab initio self-energy embedding theory in …

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…

Despite recent advances, systematic quantitative treatment of the electron correlation problem in extended systems remains a formidable task. Systematically improvable Green's function methods capable of quantitatively describing weak and…

The second-order Green's function method (GF2) was shown recently to be an accurate self-consistent approach for electronic structure of correlated systems since the self-energy accounts for both the weak and some of the strong correlation.…

In a generic random system, the coexistence of extended and localized states can be evidenced by the subextensive width of energy distribution of a physical initial state in, for example, the quantum quenches which involving the local…

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 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…

This article presents an overview on recent progress in the theory of nonequilibrium Green functions (NEGF). NEGF, presently, are the only \textit{ab-initio} quantum approach that is able to study the dynamics of correlations for long times…

Density matrix embedding theory (DMET) [Phys. Rev. Lett., 109, 186404 (2012)], introduced a new approach to quantum cluster embedding methods, whereby the mapping of strongly correlated bulk problems to an impurity with finite set of bath…

We present the concept, derivation, and implementation of dynamical configuration interaction, a quantum embedding theory that combines Green's function methodology with the many-body wave function. In a strongly-correlated active space, we…

First-principles descriptions of correlated quantum materials require a simultaneous treatment of strong local many-body effects and nonlocal dynamical screening. We present an efficient fully self-consistent implementation of $GW$+EDMFT…

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…

Precise algorithms capable of providing controlled solutions in the presence of strong interactions are transforming the landscape of quantum many-body physics. Particularly exciting breakthroughs are enabling the computation of non-zero…

Site-occupation embedding theory (SOET) [B. Senjean et al., Phys. Rev. B 97, 235105 (2018)] is an in-principle exact embedding method combining wavefunction theory and density functional theory that gave promising results when applied to…

In this work, we present a nonlocal expansion scheme to study correlated electron systems aiming at a better description of its spatial fluctuations at all length scales. Taking the nonlocal coupling as a perturbation to the local degrees…

We present the diagrammatic theory of the irreducible self-energy and Bethe-Salpeter kernel that naturally arises within the Green's function formalism for a general $N$-body non-hermitian interaction. In this work, we focus specifically on…

Nuclear structure theory has recently gone through a major renewal with the development of ab initio techniques that can be applied to a large number of atomic nuclei, well beyond the light sector that had been traditionally targeted in the…

We propose a nonlocal theory of single-particle excitations. It is based on an off-diagonal effective medium and the projection operator method for treating the retarded Green function. The theory determines the nonlocal effective medium…

We introduce a spectral embedding algorithm for finding proximal relationships between nodes in signed graphs, where edges can take either positive or negative weights. Adopting a physical perspective, we construct a Hamiltonian which is…

Quantum embedding based on the (one-electron reduced) density matrix is revisited by means of the unitary Householder transformation. While being exact and equivalent to (but formally simpler than) density matrix embedding theory (DMET) in…

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…