Related papers: Validity of the local self-energy approximation: A…
By means of a projector-operator formalism we derive an approximation based on a self consistent hybridization expansion to study the ground state properties of the Anderson Impurity model. We applied the approximation to the general case…
For reliable and efficient inclusion of electron-electron correlation effects in nanosystems we propose a combined density-functional-theory/nonhomogeneous dynamical-mean-field-theory (DFT + DMFT) approach which employs an approximate…
Numerous quantum many-body systems are characterized by either fundamental or emergent constraints---such as gauge symmetries or parity superselection for fermions---which effectively limit the accessible observables and realizable…
In the spirit of recently developed LDA+U and LDA+DMFT methods we implement a combination of density functional theory in its local density approximation (LDA) with a $k$- and $\omega -$dependent self-energy found from diagrammatic…
The Anderson impurity model is a paradigmatic example in the study of strongly correlated quantum systems and describes an interacting quantum dot coupled to electronic leads. In this work, we characterize the emergence of the Kondo effect…
Using a novel self-consistent implementation of Hedin's GW perturbation theory we calculate space and energy dependent self-energy for a number of materials. We find it to be local in real space and rapidly convergent on second-- to third--…
We study the low-temperature properties of a spin-\onehalf\ magnetic impurity coupled to a one-dimensional interacting electron system. Using the newly developed formalism by Affleck and Ludwig, with a scale invariant boundary condition…
Quantitative descriptions of strongly correlated materials pose a considerable challenge in condensed matter physics and chemistry. A promising approach to address this problem is quantum embedding methods. In particular, the dynamical…
We present excited states density functional theory (DFT) to calculate band gap for semiconductors and insulators. For the excited states exchange-correlation functional, we use a simple local density approximation (LDA) like functional and…
A Luttinger Liquid coupled to a quantum impurity describes a large number of physical systems. The Hamiltonian consists of left- and right-moving fermions interacting among themselves via a density-density coupling and scattering off a…
We study theoretically a triangular cluster of three magnetic impurities, hybridizing locally with conduction electrons of a metallic host. Such a cluster is the simplest to exhibit frustration - an important generic feature of many complex…
In this paper a fast impurity solver is proposed for dynamical mean field theory (DMFT) based on a decoupling of the equations of motion for the impurity Greens function. The resulting integral equations are solved efficiently with a method…
We extend the nonequilibrium dynamical mean field (DMFT) formalism to inhomogeneous systems by adapting the "real-space" DMFT method to Keldysh Green's functions. Solving the coupled impurity problems using strong-coupling perturbation…
This PhD thesis conducts a focused study of strongly correlated materials with localized electron orbitals. We have studied two real materials (LuNiO$_3$ and VO$_2$) and one model system, i.e., the Anderson impurity model. The thesis is…
In the strong coupling limit, an effective resonant level model is derived for the spin-1 underscreened Kondo impurity model. A local quantum critical behavior is induced by the formation of a bound state with partially screened magnetic…
We study the low-energy behavior of the vertex function of a single Anderson impurity away from half-filling for finite magnetic fields, using the Ward identities with careful consideration of the anti-symmetry and analytic properties. The…
We present an efficient implementation of ab initio many-body quantum embedding and local correlation methods for infinite periodic systems through translational symmetry adapted interpolative separable density fitting, an approach which…
We consider a linearly-dispersing quantum impurity interacting through a contact density-density term with a one-dimensional (1D) superfluid described by the Tomonaga-Luttinger liquid theory. Using a linked cluster expansion we characterize…
Recently, we introduced (e-print arXiv:1407.7128) {\em local reduced density matrix functional theory} (local RDMFT), a theoretical scheme capable of incorporating static correlation effects in Kohn-Sham equations. Here, we apply local…
We describe the use of coupled-cluster theory as an impurity solver in dynamical mean-field theory (DMFT) and its cluster extensions. We present numerical results at the level of coupled-cluster theory with single and double excitations…