Related papers: Self-energy embedding theory (SEET) for periodic s…
We present an approach for self-consistent calculations of the many-body Green function in transition metals. The distinguishing feature of our approach is the use of the one-site approximation and the self-consistent quasiparticle wave…
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…
Simulations of nano- to micro-meter scale fluidic systems under thermal gradients require consistent mesoscopic methods accounting for both hydrodynamic interactions and proper transport of energy. One such method is dissipative particle…
A few approximate schemes to solve the Hedin equations self-consistently introduced in (Phys. Rev. B 94, 155101 (2016)) are explored and tested for the 3D electron gas at metallic densities. We calculate one electron spectra, dielectric…
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…
The eigenstate thermalization hypothesis (ETH) insists that for nonintegrable systems each energy eigenstate accurately gives microcanonical expectation values for a class of observables. As a mechanism for ETH to hold, we show that the…
Site-occupation embedding theory (SOET) is an alternative formulation of density-functional theory (DFT) for model Hamiltonians where the fully-interacting Hubbard problem is mapped, in principle exactly, onto an impurity-interacting…
The essential quantum many-body physics of an ultracold quantum gas relies on the single-particle Green's functions.\ We demonstrate that it can be extracted by the spectrum of electromagnetically induced transparency (EIT).\ The…
The Eigenstate Thermalization Hypothesis (ETH) provides a way to understand how an isolated quantum mechanical system can be approximated by a thermal density matrix. We find a class of operators in (1+1)-$d$ conformal field theories,…
This thesis describes the development of the density matrix embedding theory (DMET) and its applications to lattice strongly correlated electron problems, including a review of DMET theory and algorithms (Ch 2), investigation of finite size…
We apply the thermodynamic Bethe Ansatz to investigate the high energy behaviour of a class of scattering matrices which have recently been proposed to describe the Homogeneous sine-Gordon models related to simply laced Lie algebras. A…
Quantum embedding schemes have the potential to significantly reduce the computational cost of first principles calculations, whilst maintaining accuracy, particularly for calculations of electronic excitations in complex systems. In this…
We report an investigation of the suitability of quantum embedding for modeling the effects of the environment on the X-ray photoelectron spectra of hydrogen chloride and the chloride ions adsorbed on ice surfaces, as well as of chloride…
In this study, we introduce a novel approach to coupled-cluster Green's function (CCGF) embedding by seamlessly integrating conventional CCGF theory with the state-of-the-art sub-system embedding sub-algebras coupled cluster (SES-CC)…
We present an overview of electronic device modeling using non-equilibrium Green function techniques. The basic approach developed in the early 1970s has become increasingly popular during the last 10 years. The rise in popularity was…
Pseudopotential theory has greatly driven first-principles calculations in materials, replacing the explicit treatment of the chemically inert core electrons with an effective potential acting only on the valence states. This is inherently…
We study the validity of the eigenstate thermalization hypothesis (ETH) and its role for the occurrence of initial-state independent (ISI) equilibration in closed quantum many-body systems. Using the concept of dynamical typicality, we…
The Eigenstate Thermalization Hypothesis (ETH) posits that the reduced density matrix for a subsystem corresponding to an excited eigenstate is "thermal." Here we expound on this hypothesis by asking: for which class of operators, local or…
The eigenstate thermalisation hypothesis (ETH) is a statistical characterisation of eigen-energies, eigenstates and matrix elements of local operators in thermalising quantum systems. We develop an ETH-like ansatz of a partially…
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…