相关论文: DFT-based transport calculations, Friedel's sum ru…

We show that some of the low temperature transport coefficients (e.g., electrical and thermal conductivities, viscosity and sound attenuation) are {\it universal}, i.e., independent of the impurity concentration and phase shift for specific…

Recent advances in X-ray free-electron laser diagnostics have enabled direct probing of the electronic structure under extreme pressures and temperatures, such as those encountered in stellar interiors and inertial confinement fusion…

Orbital-free Density Functional Theory (OF-DFT) has been used when studying atoms, molecules and solids. In nuclear physics, there has been basically no application of OF-DFT so far, as the Density Functional Theory (DFT) has been widely…

We display an interesting sum rule for the dynamical thermal conductivity for many standard models of condensed matter in terms of the expectation of a thermal operator. We present the thermal operator for several model systems of current…

Density functional theory is currently the most widely applied method in electronic structure theory. The Kohn-Sham method, based on a fictitious system of non-interacting particles, is the work horse of the theory. The particular form of…

We study both the electrical and thermal transport near the heavy-fermion quantum critical point (QCP), identified with the breakdown of the Kondo effect as an orbital selective Mott transition. We show that the contribution to the…

A density functional theory (DFT) of lattice fermion models is presented, which uses the single-particle density matrix gamma_{ij} as basic variable. A simple, explicit approximation to the interaction-energy functional W[gamma] of the…

In contrast to the original Kohn-Sham (KS) formalism, we propose a density functional theory (DFT) with fractional orbital occupations for the study of ground states of many-electron systems, wherein strong static correlation is shown to be…

Density functional theory (DFT) is an indispensable ab initio method in both quantum chemistry and condensed matter physics. Based on recent advancements in reduced density matrix functional theory (RDMFT), a variant of DFT that is believed…

We investigate a density-functional theory (DFT) approach for an unpolarized trapped dilute Fermi gas in the unitary limit . A reformulation of the recent work of T. Papenbrock [Phys. Rev. A, {\bf 72}, 041602(R) (2005)] in the language of…

The Wiedemann-Franz (WF) law dictates a universal ratio between thermal and electrical conductivities, is widely obeyed by Fermi liquid systems. Here, we identify a fundamental yet often overlooked, thermodynamic mechanism for the violation…

A generalized Friedel sum rule is derived for a quantum dot with internal orbital and spin degrees of freedom. The result is valid when all many-body correlations are taken into account and it links the phase shift of the scattered electron…

The transport properties of diluted magnetic semiconductors (DMS) are calculated using dynamical mean field theory (DMFT) and Boltzmann transport theory. Within DMFT we study the density of states and the dc-resistivity, which are strongly…

For defining the conductance of single molecule junctions with a redox functionality in an electrochemical cell, two conceptually different electron transport mechanisms, namely coherent tunnelling and vibrationally induced hopping compete…

We study finite-temperature transport properties of the one-dimensional Hubbard model using the density matrix renormalization group. Our aim is two-fold: First, we compute both the charge and the spin current correlation function of the…

Quantum dots connected to larger systems containing a continuum of states like charge reservoirs allow the theoretical study of many-body effects such as the Coulomb blockade and the Kondo effect. Here, we analyze the nonequilibrium Kondo…

We observe a strong Kondo effect in a semiconductor quantum dot when a small magnetic field is applied. The Coulomb blockade for electron tunneling is overcome completely by the Kondo effect and the conductance reaches the unitary-limit…

Density-potential functional theory (DPFT) is an alternative formulation of orbital-free density functional theory that may be suitable for modeling the electronic structure of large systems. To date, DPFT has been applied mainly to quantum…

The accurate description of open-shell molecules, in particular of transition metal complexes and clusters, is still an important challenge for quantum chemistry. While density-functional theory (DFT) is widely applied in this area, the…

We demonstrate that in a single molecule magnet (SMM) strongly coupled to electrodes the Kondo effect involves all magnetic excitations. This Kondo effect is induced by the quantum tunneling of the magnetic moment (QTM). Importantly, the…