Related papers: Site-occupation--Green's function embedding theory…
The thermodynamics of the inhomogeneous one-dimensional repulsive fermionic Hubbard model with parabolic confinement is studied by a density-functional theory approach, based on Mermin's generalization to finite temperatures. A…
An analysis shows that the ground state of the inhomogeneous system of interacting electrons in the static external field, which satisfies the thermodynamic limit, can be consistently described only using the Green function theory based on…
We present an extension of the density-functional theory (DFT) formalism for lattice gases to systems with internal degrees of freedom. In order to test approximations commonly used in DFT approaches, we investigate the statics and dynamics…
A nonperturbative method to obtain on- and off-site one-particle Green's function is introduced and applied to noninteracting Hubbard model with next nearest neighbor hopping and interacting Hubbard model in large dimensions, for example.…
Semilocal density functional theory is the most used computational method for electronic structure calculations in theoretical solid-state physics and quantum chemistry of large systems, providing good accuracy with a very attractive…
The single-impurity Anderson model has been the focus of theoretical studies of molecular junctions and the single-electron transistor, a nanostructured device comprising a quantum dot that bridges two otherwise decoupled metallic leads.…
The local-density approximation (LDA), together with the half-occupation (transition state) is notoriously successful in the calculation of atomic ionization potentials. When it comes to extended systems, such as a semiconductor infinite…
Local density approximation (LDA) to the density functional theory (DFT) has continuous derivative of total energy as a number of electrons function and continuous exchange-correlation potential, while in exact DFT both should be…
We present an efficient ab initio dynamical mean-field theory (DMFT) implementation for quantitative simulations in solids. Our DMFT scheme employs ab initio Hamiltonians defined for impurities comprising the full unit cell or a supercell…
X-ray absorption spectroscopy measured at the $L$-edge of transition metals (TMs) is a powerful element-selective tool providing direct information about the correlation effects in the $3d$ states. The theoretical modeling of the…
Green's function provides an inherent connection between theoretical analysis and numerical methods for elliptic partial differential equations, and general absence of its closed-form expression necessitates surrogate modeling to guide the…
We have studied the electronic and local magnetic structure of the hydrogen interstitial impurity at the tetrahedral site in diamond-structure Ge, using an empirical tight binding + dynamical mean field theory approach because within the…
Many-body functionals of the Green's function can provide fundamental advances in electronic-structure calculations, due to their ability to accurately predict both spectral and thermodynamic properties, such as angle-resolved photoemission…
The journey of theoretical study on semiconductors is reviewed in a non-conventional way. We have started with the basic introduction of Hartree-Fock method and introduce the fundamentals of Density Functional Theory (DFT). From the oldest…
The self-energy method for quantum impurity models expresses the correlation part of the self-energy in terms of the ratio of two Green's functions and allows for a more accurate calculation of equilibrium spectral functions than is…
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…
Embedded density functional theory (e-DFT) is used to describe the electronic structure of strongly interacting molecular subsystems. We present a general implementation of the Exact Embedding (EE) method [J. Chem. Phys. 133, 084103 (2010)]…
This introduction to Green's functions is based on their role as kernels of differential equations. The procedures to construct solutions to a differential equation with an external source or with an inhomogeneity term are put together to…
Multi-configurational wave-function theory (MC-WFT) that combines complete active space self-consistent field (CASSCF) approach with subsequent state interaction (SI) treatment of spin-orbit coupling (SOC), abbreviated as CASSCF-SO, plays…
We study the low-energy limit of a quarter-filled one-dimensional Mott insulator. We analytically determine the local density of states in the presence of a strong impurity potential, which is modeled by a boundary. To this end we calculate…