Related papers: Generalized self-energy embedding theory
The Bethe Ansatz is a method that is used in quantum integrable models in order to solve them explicitly. This method is explained here in a general framework, which applies to 1D quantum spin chains, 2D statistical lattice models (vertex…
We introduce a sum-of-squares SDP hierarchy approximating the ground-state energy from below for quantum many-body problems, with a natural quantum embedding interpretation. We establish the connections between our approach and other…
We introduce DMET, a new quantum embedding theory for predicting ground-state properties of infinite systems. Like dynamical mean-field theory (DMFT), DMET maps the the bulk interacting system to a simpler impurity model and is exact in the…
Hedin's scheme is solved with the inclusion of the vertex function ($GW\Gamma$) for a set of small molecules. The computational scheme allows for the consistent inclusion of the vertex both at the polarizability level and in the…
Quantum Electrodynamics (QED) has been so successful a theory that it is taken as a model for the production of further quantum theories. However, when the prescription for quantising electromagnetic interactions that so successfully…
Coupled-cluster and Green's function theories are highly successful in treating many-body electron correlation, and there has been significant interest in identifying and leveraging connections between them. Here we present a diagrammatic…
The grand potential of a system of interacting electrons is considered as a stationary point of a self-energy functional. It is shown that a rigorous evaluation of the functional is possible for self-energies that are representable within a…
With the aim of identifying universal trends, we compare fully self-consistent electronic spectra and total energies obtained from the GW approximation with those from an extended GWGamma scheme that includes a nontrivial vertex function…
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…
A linear algebraic method named the shifted conjugate-orthogonal-conjugate-gradient method is introduced for large-scale electronic structure calculation. The method gives an iterative solver algorithm of the Green's function and the…
Quantum many-body methods provide a systematic route to computing electronic properties of molecules and materials, but high computational costs restrict their use in large-scale applications. Due to the complexity in many-electron…
We present a quantum-in-quantum embedding strategy coupled to machine learning potentials to improve on the accuracy of quantum-classical hybrid models for the description of large molecules. In such hybrid models, relevant structural…
In integrable many-particle systems, it is widely believed that the stationary state reached at late times after a quantum quench can be described by a generalized Gibbs ensemble (GGE) constructed from their extensive number of conserved…
One of the primary challenges in quantum chemistry is the accurate modeling of strong electron correlation. While multireference methods effectively capture such correlation, their steep scaling with system size prohibits their application…
In Green's function theory, the total energy of an interacting many-electron system can be expressed in a variational form using the Klein or Luttinger-Ward functionals. Green's function theory also naturally addresses the case where the…
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 provide an in-depth examination of the $GW$ approximation of Green's function many-body perturbation theory by detailing both its theoretical and practical aspects in the realm of quantum chemistry. First, the quasiparticle context is…
Quantum-chemical simulations are essential for predicting energies of chemical reactions. Accurately solving the many-body Schr\"odinger equation for reagent and product states of most relevant chemical process is, however, unfeasible.…
We present a multi-scale approach to efficiently embed an ab initio correlated chemical fragment described by its energy-weighted density matrices, and entangled with a wider mean-field many-electron system. This approach, first presented…
Quantum circuit complexity is a fundamental concept whose importance permeates quantum information, computation, many-body physics and high-energy physics. While extensively studied in closed systems, its characterization and behaviors in…