Van der Waals Density Functional for General Geometries

A scheme within density functional theory is proposed that provides a practical way to generalize to unrestricted geometries the method applied with some success to layered geometries [H. Rydberg, et al., Phys. Rev. Lett. 91, 126402 (2003)]. It includes van der Waals forces in a seamless fashion. By expansion to second order in a carefully chosen quantity contained in the long range part of the correlation functional, the nonlocal correlations are expressed in terms of a density-density interaction formula. It contains a relatively simple parametrized kernel, with parameters determined by the local density and its gradient. The proposed functional is applied to rare gas and benzene dimers, where it is shown to give a realistic description.Comment: 4 pages, 4 figure

Parasitic pumping currents in an interacting quantum dot

We analyze the charge and spin pumping in an interacting dot within the almost adiabatic limit. By using a non-equilibrium Green's function technique within the time-dependent slave boson approximation, we analyze the pumped current in terms of the dynamical constraints in the infinite-U regime. The results show the presence of parasitic pumping currents due to the additional phases of the constraints. The behavior of the pumped current through the quantum dot is illustrated in the spin-insensitive and in the spin-sensitive case relevant for spintronics applications

Spin dynamics from Majorana fermions

Using the Majorana fermion representation of spin-1/2 local moments, we show how it is possible to directly read off the dynamic spin correlation and susceptibility from the one-particle propagator of the Majorana fermion. We illustrate our method by applying it to the spin dynamics of a non-equilibrium quantum dot, computing the voltage-dependent spin relaxation rate and showing that, at weak coupling, the fluctuation-dissipation relation for the spin of a quantum dot is voltage-dependent. We confirm the voltage-dependent Curie susceptibility recently found by Parcollet and Hooley [Phys. Rev. B {\bf 66}, 085315 (2002)].Comment: Small modifications added to figure and tex

Adiabatic pumping through a quantum dot in the Kondo regime: Exact results at the Toulouse limit

Transport properties of ultrasmall quantum dots with a single unpaired electron are commonly modeled by the nonequilibrium Kondo model, describing the exchange interaction of a spin-1/2 local moment with two leads of noninteracting electrons. Remarkably, the model possesses an exact solution when tuned to a special manifold in its parameter space known as the Toulouse limit. We use the Toulouse limit to exactly calculate the adiabatically pumped spin current in the Kondo regime. In the absence of both potential scattering and a voltage bias, the instantaneous charge current is strictly zero for a generic Kondo model. However, a nonzero spin current can be pumped through the system in the presence of a finite magnetic field, provided the spin couples asymmetrically to the two leads. Tunneling through a Kondo impurity thus offers a natural mechanism for generating a pure spin current. We show, in particular, that one can devise pumping cycles along which the average spin pumped per cycle is closely equal to $\hbar$. By analogy with Brouwer's formula for noninteracting systems with two driven parameters, the pumped spin current is expressed as a geometrical property of a scattering matrix. However, the relevant %Alex: I replaced topological with geometrical in the sentence above scattering matrix that enters the formulation pertains to the Majorana fermions that appear at the Toulouse limit rather than the physical electrons that carry the current. These results are obtained by combining the nonequilibrium Keldysh Green function technique with a systematic gradient expansion, explicitly exposing the small parameter controlling the adiabatic limit.Comment: 14 pages, 3 figures, revised versio

Steering Magnetic Skyrmions with Nonequilibrium Green's Functions

Magnetic skyrmions, topologically protected vortex-like configurations in spin textures, are of wide conceptual and practical appeal for quantum information technologies, notably in relation to the making of so-called race-track memory devices. Skyrmions can be created, steered and destroyed with magnetic fields and/or (spin) currents. Here we focus on the latter mechanism, analyzed via a microscopic treatment of the skyrmion-current interaction. The system we consider is an isolated skyrmion in a square-lattice cluster, interacting with electrons spins in a current-carrying quantum wire. For the theoretical description, we employ a quantum formulation of spin-dependent currents via nonequilibrium Green's functions (NEGF) within the generalized Kadanoff-Baym ansatz (GKBA). This is combined with a treatment of skyrmions based on classical localized spins, with the skyrmion motion described via Ehrenfest dynamics. With our mixed quantum-classical scheme, we assess how time-dependent currents can affect the skyrmion dynamics, and how this in turn depends on electron-electron and spin-orbit interactions in the wire. Our study shows the usefulness of a quantum-classical treatment of skyrmion steering via currents, as a way for example to validate/extract an effective, classical-only, description of skyrmion dynamics from a microscopic quantum modeling of the skyrmion-current interaction.Comment: 10 pages, 8 figures, contribution to the proceedings of "Progress in Nonequilibrium Green's Functions VII

Evaluation of New Density Functional with Account of van der Waals Forces by Use of Experimental H2 Physisorption Data on Cu(111)

Detailed experimental data for physisorption potential-energy curves of H2 on low-indexed faces of Cu challenge theory. Recently, density-functional theory has been developed to also account for nonlocal correlation effects, including van der Waals forces. We show that one functional, denoted vdW-DF2, gives a potential-energy curve promisingly close to the experiment-derived physisorptionenergy curve. The comparison also gives indications for further improvements of the functionals

Interaction energies of monosubstituted benzene dimers via nonlocal density functional theory

We present density-functional calculations for the interaction energy of monosubstituted benzene dimers. Our approach utilizes a recently developed fully nonlocal correlation energy functional, which has been applied to the pure benzene dimer and several other systems with promising results. The interaction energy as a function of monomer distance was calculated for four different substituents in a sandwich and two T-shaped configurations. In addition, we considered two methods for dealing with exchange, namely using the revPBE generalized gradient functional as well as full Hartree-Fock. Our results are compared with other methods, such as Moller-Plesset and coupled-cluster calculations, thereby establishing the usefulness of our approach. Since our density-functional based method is considerably faster than other standard methods, it provides a computational inexpensive alternative, which is of particular interest for larger systems where standard calculations are too expensive or infeasible.Comment: submitted to J. Chem. Phy

A Higher-Accuracy van der Waals Density Functional

We propose a second version of the van der Waals density functional (vdW-DF2) of Dion et al. [Phys. Rev. Lett. 92, 246401 (2004)], employing a more accurate semilocal exchange functional and the use of a large-N asymptote gradient correction in determining the vdW kernel. The predicted binding energy, equilibrium separation, and potential-energy curve shape are close to those of accurate quantum chemical calculations on 22 duplexes. We anticipate the enabling of chemically accurate calculations in sparse materials of importance for condensed-matter, surface, chemical, and biological physics.Comment: 14 pages, 10 figure

Kondo effect in complex mesoscopic structures

We study the Kondo effect of a quantum dot placed in a complex mesoscopic structure. Assuming that electronic interactions are taking place solely on the dot, and focusing on the infinite Hubbard interaction limit, we use a decoupling scheme to obtain an explicit analytic approximate expression for the dot Green function, which fulfills certain Fermi-liquid relations at zero temperature. The details of the complex structure enter into this expression only via the self-energy for the non-interacting case. The effectiveness of the expression is demonstrated for the single impurity Anderson model and for the T-shaped network.Comment: 12 pages 6 figure

Spin Current and Shot Noise in Single-Molecule Quantum Dots with a Phonon Mode

In this paper we investigate the spin-current and its shot-noise spectrum in a single-molecule quantum dot coupled with a local phonon mode. We pay special attention on the effect of phonon on the quantum transport property. The spin-polarization dependent current is generated by a rotating magnetic filed applied in the quantum dot. Our results show the remarkable influence of phonon mode on the zero-frequency shot noise. The electron-phonon interaction leads to sideband peaks which are located exactly on the integer number of the phonon frequency and moreover the peak-height is sensitive to the electron-phonon coupling.Comment: 17 pages,5 figure