Related papers: Towards a description of the Kondo effect using ti…
We study the Kondo effect in heat transport via a local two-state system. This system is described by the spin-boson Hamiltonian with Ohmic dissipation, which can be mapped onto the Kondo model with anisotropic exchange coupling. We…
Aspects of Density Functional Resonance Theory (DFRT) [Phys. Rev. Lett. \textbf{107}, 163002 (2011)], a recently developed complex-scaled version of ground-state Density Functional Theory (DFT), are studied in detail. The asymptotic…
The recently introduced local moment approach (LMA) is extended to encompass single-particle dynamics and transport properties of the Anderson impurity model at finite-temperature, T. While applicable to arbitrary interaction strengths,…
The Hubbard model provides a test bed to investigate the complex behaviour arising from electron-electron interaction in strongly-correlated systems and naturally emerges as the foundation model for lattice density functional theory (DFT).…
The single-impurity Anderson model is studied within the i-DFT framework, a recently proposed extension of density functional theory (DFT) for the description of electron transport in the steady state. i-DFT is designed to give both the…
In traditional finite-temperature Kohn-Sham density functional theory (KSDFT), the well-known orbitals wall restricts the use of first-principles molecular dynamics methods at extremely high temperatures. However, stochastic density…
We construct and solve numerically the thermodynamic Bethe Ansatz equations for the spin-anisotropic two-channel Kondo model in arbitrary external field $h$. At high temperatures the specific heat and the susceptibility show power law…
Quantum transport is studied for the nonequilibrium Anderson impurity model at zero temperature employing the multilayer multiconfiguration time-dependent Hartree theory within the second quantization representation (ML-MCTDH-SQR) of Fock…
We formulate a time-dependent density functional theory for the coupled dynamics of electrons and nuclei that goes beyond the Born-Oppenheimer (BO) approximation. We prove that the time-dependent marginal nuclear probability density…
By inverting the time-dependent Kohn-Sham equation for a numerically exact dynamics of the helium atom, we show that the dynamical step and peak features of the exact correlation potential found previously in one-dimensional models persist…
A new formalism to describe steady-state electronic and thermal transport in the framework of density functional theory is presented. A one-to-one correspondence is proven between the three basic variables of the theory, i.e., the density…
It has long been postulated that within density-functional theory (DFT) the total energy of a finite electronic system is convex with respect to electron count, so that 2 E_v[N_0] <= E_v[N_0 - 1] + E_v[N_0 + 1]. Using the…
The self consistent version of the density functional theory (DFT) is presented, which allows to calculate the ground state and dynamic properties of finite multi-electron systems such as atoms, molecules and clusters. The exact functional…
An exact theoretical framework based on Time Dependent Density Functional Theory (TDDFT) is proposed in order to deal with the time-dependent quantum transport in fully interacting systems. We use a \textit{partition-free} approach by Cini…
We study the Kondo effect in a single quantum dot system with two or three orbitals by using the Bethe-ansatz exact solution at zero temperature and the non-crossing approximation at finite temperatures. For the two-orbital Kondo effect,…
The electrical conductance of atomic metal contacts represents a powerful tool to detect nanomagnetism. Conductance reflects magnetism through anomalies at zero bias -- generally with Fano lineshapes -- due to the Kondo screening of the…
Using renormalized perturbation theory in the Coulomb repulsion, we derive an analytical expression for the leading term in the temperature dependence of the conductance through a quantum dot described by the impurity Anderson model, in…
We analyze universal transport properties of a strongly interacting quantum dot in the Kondo regime when the quantum dot is placed in an external magnetic field. The quantum dot is described by the asymmetric Anderson model with the spin…
We present a theory for the Kondo spin-1/2 effect in strongly correlated quantum dots. The theory is applicable at any temperature and voltage. It is based on a quadratic Keldysh effective action parameterized by a universal function. We…
Quantum mechanical methods based on the density functional theory (DFT) offer a realistic possibility of first-principles design of organic donor-acceptor systems and engineered band-gap materials. This promise is contingent upon the…