Tractable non-local correlation density functionals for flat surfaces and slabs

A systematic approach for the construction of a density functional for van der Waals interactions that also accounts for saturation effects is described, i.e. one that is applicable at short distances. A very efficient method to calculate the resulting expressions in the case of flat surfaces, a method leading to an order reduction in computational complexity, is presented. Results for the interaction of two parallel jellium slabs are shown to agree with those of a recent RPA calculation (J.F. Dobson and J. Wang, Phys. Rev. Lett. 82, 2123 1999). The method is easy to use; its input consists of the electron density of the system, and we show that it can be successfully approximated by the electron densities of the interacting fragments. Results for the surface correlation energy of jellium compare very well with those of other studies. The correlation-interaction energy between two parallel jellia is calculated for all separations d, and substantial saturation effects are predicted.Comment: 10 pages, 6 figure

Effective action and density functional theory

The effective action for the charge density and the photon field is proposed as a generalization of the density functional. A simple definition is given for the density functional, as the functional Legendre transform of the generator functional of connected Green functions for the density and the photon field, offering systematic approximation schemes. The leading order of the perturbation expansion reproduces the Hartree-Fock equation. A renormalization group motivated method is introduced to turn on the Coulomb interaction gradually and to find corrections to the Hartree-Fock and the Kohn-Sham schemes.Comment: New references and a numerical algorithm added, to appear in Phys. Rev. B. 30 pages, no figure

Two-dimensional limit of exchange-correlation energy functional approximations in density functional theory

We investigate the behavior of three-dimensional (3D) exchange-correlation energy functional approximations of density functional theory in anisotropic systems with two-dimensional (2D) character. Using two simple models, quasi-2D electron gas and two-electron quantum dot, we show a {\it fundamental limitation} of the local density approximation (LDA), and its semi-local extensions, generalized gradient approximation (GGA) and meta-GGA (MGGA), the most widely used forms of which are worse than the LDA in the strong 2D limit. The origin of these shortcomings is in the inability of the local (LDA) and semi-local (GGA/MGGA) approximations to describe systems with 2D character in which the nature of the exchange-correlation hole is very nonlocal. Nonlocal functionals provide an alternative approach, and explicitly the average density approximation (ADA) is shown to be remarkably accurate for the quasi-2D electron gas system. Our study is not only relevant for understanding of the functionals but also practical applications to semiconductor quantum structures and materials such as graphite and metal surfaces. We also comment on the implication of our findings to the practical device simulations based on the (semi-)local density functional method.Comment: 21 pages including 9 figures, to be published in Phys. Rev.

Comparative study of density functional theories of the exchange-correlation hole and energy in silicon

We present a detailed study of the exchange-correlation hole and exchange-correlation energy per particle in the Si crystal as calculated by the Variational Monte Carlo method and predicted by various density functional models. Nonlocal density averaging methods prove to be successful in correcting severe errors in the local density approximation (LDA) at low densities where the density changes dramatically over the correlation length of the LDA hole, but fail to provide systematic improvements at higher densities where the effects of density inhomogeneity are more subtle. Exchange and correlation considered separately show a sensitivity to the nonlocal semiconductor crystal environment, particularly within the Si bond, which is not predicted by the nonlocal approaches based on density averaging. The exchange hole is well described by a bonding orbital picture, while the correlation hole has a significant component due to the polarization of the nearby bonds, which partially screens out the anisotropy in the exchange hole.Comment: 16 pages, 5 figures, RevTeX, added conten

Phase transitions in two-dimensional anisotropic quantum magnets

We consider quantum Heisenberg ferro- and antiferromagnets on the square lattice with exchange anisotropy of easy-plane or easy-axis type. The thermodynamics and the critical behaviour of the models are studied by the pure-quantum self-consistent harmonic approximation, in order to evaluate the spin and anisotropy dependence of the critical temperatures. Results for thermodynamic quantities are reported and comparison with experimental and numerical simulation data is made. The obtained results allow us to draw a general picture of the subject and, in particular, to estimate the value of the critical temperature for any model belonging to the considered class.Comment: To be published on Eur. Phys. J.

Metal Surface Energy: Persistent Cancellation of Short-Range Correlation Effects beyond the Random-Phase Approximation

The role that non-local short-range correlation plays at metal surfaces is investigated by analyzing the correlation surface energy into contributions from dynamical density fluctuations of various two-dimensional wave vectors. Although short-range correlation is known to yield considerable correction to the ground-state energy of both uniform and non-uniform systems, short-range correlation effects on intermediate and short-wavelength contributions to the surface formation energy are found to compensate one another. As a result, our calculated surface energies, which are based on a non-local exchange-correlation kernel that provides accurate total energies of a uniform electron gas, are found to be very close to those obtained in the random-phase approximation and support the conclusion that the error introduced by the local-density approximation is small.Comment: 5 pages, 1 figure, to appear in Phys. Rev.

Spin diffusion at finite electric and magnetic fields

Spin transport properties at finite electric and magnetic fields are studied by using the generalized semiclassical Boltzmann equation. It is found that the spin diffusion equation for non-equilibrium spin density and spin currents involves a number of length scales that explicitly depend on the electric and magnetic fields. The set of macroscopic equations can be used to address a broad range of the spin transport problems in magnetic multilayers as well as in semiconductor heterostructure. A specific example of spin injection into semiconductors at arbitrary electric and magnetic fields is illustrated

Correlation energies of inhomogeneous many-electron systems

We generalize the uniform-gas correlation energy formalism of Singwi, Tosi, Land and Sjolander to the case of an arbitrary inhomogeneous many-particle system. For jellium slabs of finite thickness with a self-consistent LDA groundstate Kohn-Sham potential as input, our numerical results for the correlation energy agree well with diffusion Monte Carlo results. For a helium atom we also obtain a good correlation energy.Comment: 4 pages,1 figur

Effects of nonorthogonality in the time-dependent current through tunnel junctions

A theoretical technique which allows to include contributions from non-orthogonality of the electron states in the leads connected to a tunneling junction is derived. The theory is applied to a single barrier tunneling structure and a simple expression for the time-dependent tunneling current is derived showing explicit dependence of the overlap. The overlap proves to be necessary for a better quantitative description of the tunneling current, and our theory reproduces experimental results substantially better compared to standard approaches.Comment: 4 pages, 1 table, 1 figur

Magnetotransport through a strongly interacting quantum dot

We study the effect of a magnetic field on the conductance through a strongly interacting quantum dot by using the finite temperature extension of Wilson's numerical renormalization group method to dynamical quantities. The quantum dot has one active level for transport and is modelled by an Anderson impurity attached to left and right electron reservoirs. Detailed predictions are made for the linear conductance and the spin-resolved conductance as a function of gate voltage, temperature and magnetic field strength. A strongly coupled quantum dot in a magnetic field acts as a spin filter which can be tuned by varying the gate voltage. The largest spin-filtering effect is found in the range of gate voltages corresponding to the mixed valence regime of the Anderson impurity model.Comment: Revised version, to appear in PRB, 4 pages, 4 figure