Related papers: Site-occupation--Green's function embedding theory…
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…
Variational wave functions and Green's functions are two important paradigms for solving quantum Hamiltonians, each having their own advantages. Here we detail the Variational Discrete Action Theory (VDAT), which exploits the advantages of…
We introduce an energy functional for ground-state electronic structure calculations. Its variables are the natural spin-orbitals of singlet many-body wave functions and their joint occupation probabilities deriving from controlled…
We apply the Green's function coupled cluster singles and doubles (GFCCSD) impurity solver to realistic impurity problems arising for strongly correlated solids within the self-energy embedding theory (SEET) framework. We describe the…
We study the electronic structure of a spherical jellium in the presence of a central Gaussian impurity. We test how well the resulting inhomogeneity effects beyond spherical jellium are reproduced by several approximations of density…
A classical problem in acoustic (and electromagnetic) scattering concerns the evaluation of the Green's function for the Helmholtz equation subject to impedance boundary conditions on a half-space. The two principal approaches used for…
In this paper, we propose a new Green's function embedding method called PEXSI-$\Sigma$ for describing complex systems within the Kohn-Sham density functional theory (KSDFT) framework, after revisiting the physics literature of Green's…
A review of electronic dynamics of single-impurity and many-impurity Anderson models is contained in this report. Those models are used widely for many of the applications in diverse fields of interest, such as surface physics, theory of…
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…
The accurate theoretical description of materials with strongly correlated electrons is a formidable challenge in condensed matter physics and computational chemistry. Dynamical Mean Field Theory (DMFT) is a successful approach that…
The homogeneous electron gas (HEG) is a key ingredient in the construction of most exchange-correlation functionals of density-functional theory. Often, the energy of the HEG is parameterized as a function of its spin density $n$, leading…
Perturbation theory using self-consistent Green's functions is one of the most widely used approaches to study many-body effects in condensed matter. On the basis of general considerations and by performing analytical calculations for the…
We propose a density functional to find the ground state energy and density of interacting particles, where both the density and the pair density can adjust in the presence of an inhomogeneous potential. As a proof of principle we formulate…
We introduce a systematic low-energy approach to strongly correlated electron systems in infinite dimensions, and apply it to the problem of the correlation-induced metal-insulator transition in the half-filled Hubbard model. We determine…
We derive an exact mapping from the action of nonequilibrium dynamical mean-field theory (DMFT) to a single-impurity Anderson model (SIAM) with time-dependent parameters, which can be solved numerically by exact diagonalization. The…
Solving the single-impurity Anderson model (SIAM) is a basic problem of solid state physics. The SIAM model is very important, at present it is also used for systems with quantum impurities, e.g. semiconductor quantum dots and molecular…
We present a time-domain iteration scheme for solving the Dynamical Mean-Field Theory (DMFT) self-consistent equations using retarded Green's functions in real time. Unlike conventional DMFT approaches that operate in imaginary time or…
The recently proposed density functional theory for steady-state transport (i-DFT) is extended to include temperature gradients between the leads. Within this framework, a general and exact expression is derived for the linear Seebeck…
The structural, electronic and the bonding properties of the Sn-BEA are investigated by using the periodic density functional theory. Each of the 9 different T-sites in the BEA were substituted by the Sn atom and all the 9 geometries were…
We present a new embedding scheme for the locally self-consistent method to study disordered electron systems. We test this method in a tight-binding basis and apply it to the single band Anderson model. The local interaction zone is used…