Related papers: Nonequilibrium Anderson model made simple with den…
We study the nonequilibrium spectral function of the single-impurity Anderson model connecting with multi-terminal leads. The full dependence on frequency and bias voltage of the nonequilibrium self-energy and spectral function is obtained…
We propose a realization of the two-impurity Anderson model in a double quantum-dot device. When charge transfer between the dots is suppressed the system exhibits a quantum phase transition, controlled by a surface of non-Fermi liquid…
We consider a finite, disordered 1D quantum lattice with a side-attached impurity. We study theoretically the transport of a single electron from the impurity into the lattice, at zero temperature. The transport is dominated by Anderson…
Density functional theory (DFT) became a universal approach to compute ground-state and excited configurations of many-electron systems held together by an external one-body potential in condensed-matter, atomic, and molecular physics. At…
We propose a nonadiabatic time-dependent spin-density functional theory (TDSDFT) approach for studying the single-electron excited states and the ultrafast response of systems with strong electron correlations. The correlations are…
We investigate static and dynamical ground-state properties of the two-impurity Anderson model at half filling in the limit of vanishing impurity separation using the dynamical density-matrix renormalization group method. In the…
Density functional theory (DFT) is one of the most widely used tools to solve the many-body Schrodinger equation. The core uncertainty inside DFT theory is the exchange-correlation (XC) functional, the exact form of which is still unknown.…
Ab initio modeling of molecular electronics is nowadays routinely performed by combining the Density Functional Theory (DFT) and Nonequilibrium Green function (NEGF) techniques. This method has its roots in the current formula given by Meir…
Multicomponent density functional theory (DFT) enables the consistent quantum mechanical treatment of both electrons and protons. A major challenge has been the design of electron-proton correlation functionals that produce even…
Based on a selfconsistent theory of localization we study the electron transport properties of a disordered system in the framework of the Anderson model on a Bethe lattice. In the calculation of the dc conductivity we separately discuss…
A diagrammatic theory around the atomic limit is proposed for the single-impurity Anderson model in which the strongly correlated impurity electrons hybridize with free (uncorrelated) conduction electrons. Using this diagrammatic approach,…
The classic density-functional theory (DFT) formalism introduced by Hohenberg, Kohn, and Sham in the mid-1960s, is based upon the idea that the complicated N-electron wavefunction can be replaced with the mathematically simpler 1-electron…
The thermodynamic approach to density functional theory (DFT) is used to derive a versatile theoretical framework for the treatment of finite-temperature (and in the limit, zero temperature) Bose-Einstein condensates (BECs). The simplest…
We apply a two-particle semi-analytic approach to a single Anderson impurity attached to two biased metallic leads. The theory is based on reduced parquet equations justified in critical regions of singularities in the Bethe-Salpeter…
Density functional theory (DFT) is a powerful theoretical tool widely used in such diverse fields as computational condensed matter physics, atomic physics, and quantum chemistry. DFT establishes that a system of $N$ interacting electrons…
Constrained density functional theory (CDFT) is used to evaluate the energy level alignment of a benzene molecule as it approaches a graphene sheet. Within CDFT the problem is conveniently mapped onto evaluating total energy differences…
Orbital-optimized density functional theory (DFT) has emerged as an alternative to time-dependent (TD) DFT capable of describing difficult excited states with significant electron density redistribution, such as charge-transfer, Rydberg,…
Over the last few decades, classical density-functional theory (DFT) and its dynamic extensions (DDFTs) have become powerful tools in the study of colloidal fluids. Recently, previous DDFTs for spherically-symmetric particles have been…
Electron transport and quantum conductance through an armchair graphene and its oxidized graphene- containing form were investigated by the density functional theory (DFT) method and the implementation of the non-equilibrium Green function…
Density functional theory (DFT) offers a desirable balance between quantitative accuracy and computational efficiency in practical many-electron calculations. Its central component, the exchange-correlation energy functional, has been…