相关论文: The dark side of DFT based transport calculations

We study the transport properties of a double quantum dot (DQD) molecule at zero and at finite temperature. The properties of the zero temperature conductance depends on whether the level attraction between the symmetric and antisymmetric…

We present numerical results for the spin and thermal conductivity of one-dimensional (1D) quantum spin systems. We contrast the properties of integrable models such as the spin-1/2 XXZ chain against nonintegrable ones such as frustrated…

We derive an expression for the 4-point conductance of a general quantum junction in terms of the density response function. Our formulation allows us to show that the 4-point conductance of an interacting electronic system possessing…

Strongly correlated systems have long been a central and highly non-trivial topic in condensed matter physics. At the non-interacting level, strong correlation can be associated with powerful (near) degeneracies between occupied and…

We show that a lattice formulation of density-functional theory (DFT), guided by renormalization-group concepts, can be used to obtain numerical predictions of energy gaps, spin-density profiles, critical exponents, sound velocities,…

A density functional theory (DFT) framework is presented that links functional derivatives of free-energy functionals to non-linear static density response functions in quantum many-body systems. Within this framework, explicit expressions…

Last year, at least 30,000 scientific papers used the Kohn-Sham scheme of density functional theory to solve electronic structure problems in a wide variety of scientific fields, ranging from materials science to biochemistry to…

We study Dirac fermions in two spatial dimensions (2D) coupled to strongly fluctuating U(1) gauge fields in the presence of quenched disorder. Such systems are dual to theories of free Dirac fermions, which are vortices of the original…

Using density functional theory (DFT), we analyze the influence of five classes of functional groups, as exemplified by NO2, OCH3, CH3, CCl3, and I, on the transport properties of a 1,4-benzenedithiolate (BDT) and 1,4-benzenediamine (BDA)…

We introduce a new approach to density functional theory based on kinetic theory, showing that the Kohn-Sham equations can be derived as a macroscopic limit of a suitable Boltzmann kinetic equation in the limit of small mean free path…

We consider the transport and the noise characteristics for the case of a T-shape double quantum dot system using the equation of motion method. Our theoretical results, obtained in an approximation equivalent to the Hartree-Fock…

We study electron transport properties of a monoatomic graphite layer (graphene) with different types of disorder at half filling. We show that the transport properties of the system depend strongly on the symmetry of disorder. We find that…

The response part of the exchange-correlation potential of Kohn-Sham density functional theory plays a very important role, for example for the calculation of accurate band gaps and excitation energies. Here we analyze this part of the…

The electronic states of an electrostatically confined cylindrical graphene quantum dot and the electric transport through this device are studied theoretically within the continuum Dirac-equation approximation and compared with numerical…

We benchmark the ground state energies and the density profiles of atomic repulsive Fermi gases in optical lattices computed via Density Functional Theory (DFT) against the results of diffusion Monte Carlo (DMC) simulations. The main focus…

We study the linear response to an external electric field of a system of fermions in a lattice at zero temperature. This allows to measure numerically the Euclidean conductivity which turns out to be compatible with an analytical…

Energy-transport equations for the transport of fermions in optical lattices are formally derived from a Boltzmann transport equation with a periodic lattice potential in the diffusive limit. The limit model possesses a formal gradient-flow…

In spin-density-functional theory (SDFT) for noncollinear magnetic materials, the Kohn-Sham system features exchange-correlation (xc) scalar potentials and magnetic fields. The significance of the xc magnetic fields is not very well…

A system of electrons in a local or nonlocal external potential can be studied with 1-matrix functional theory (1MFT), which is similar to density functional theory (DFT) but takes the one-particle reduced density matrix (1-matrix) instead…

We show that the Landauer multi-terminal formula for the conductance of a nanoscale system is incomplete because it does not take into account many-body effects which cannot be treated as contributions to the single-particle transmission…