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We propose a scheme to extract the many-body spectral function of an interacting many-electron system from an equilibrium density functional theory (DFT) calculation. To this end we devise an ideal scanning tunneling microscope (STM) setup and employ the recently proposed steady-state DFT formalism (i-DFT) which allows one to calculate the steady current through a nanoscopic region coupled to two biased electrodes. In our setup, one of the electrodes serves as a probe (“STM tip”), which is weakly coupled to the system we want to measure. In the ideal STM limit of vanishing coupling to the tip, the system is restored to quasi-equilibrium and the normalized differential conductance yields the exact equilibrium many-body spectral function. Calculating this quantity from i-DFT, we derive an exact relation expressing the interacting spectral function in terms of the Kohn–Sham one. As illustrative examples, we apply our scheme to calculate the spectral functions of two nontrivial model systems, namely the single Anderson impurity model and the Constant Interaction Model. [ABSTRACT FROM AUTHOR]

Objectives: To prospectively intra-individually compare image quality of a 3rd generation Dual-Source-CT (DSCT) spiral cranial CT (cCT) to a sequential 4-slice Multi-Slice-CT (MSCT) while maintaining identical intra-individual radiation dose levels. Methods: 35 patients, who had a non-contrast enhanced sequential cCT examination on a 4-slice MDCT within the past 12 months, underwent a spiral cCT scan on a 3rd generation DSCT. CTDIvol identical to initial 4-slice MDCT was applied. Data was reconstructed using filtered backward projection (FBP) and 3rd-generation iterative reconstruction (IR) algorithm at 5 different IR strength levels. Two neuroradiologists independently evaluated subjective image quality using a 4-point Likert-scale and objective image quality was assessed in white matter and nucleus caudatus with signal-to-noise ratios (SNR) being subsequently calculated. Results: Subjective image quality of all spiral cCT datasets was rated significantly higher compared to the 4-slice MDCT sequential acquisitions (p<0.05). Mean SNR was significantly higher in all spiral compared to sequential cCT datasets with mean SNR improvement of 61.65% (p*Bonferroni0.05<0.0024). Subjective image quality improved with increasing IR levels. Conclusion: Combination of 3rd-generation DSCT spiral cCT with an advanced model IR technique significantly improves subjective and objective image quality compared to a standard sequential cCT acquisition acquired at identical dose levels. [ABSTRACT FROM AUTHOR]

At zero temperature, the Landauer formalism combined with static density functional theory is able to correctly reproduce the Kondo plateau in the conductance of the Anderson impurity model provided that an exchange-correlation potential is used which correctly exhibits steps at integer occupation. Here we extend this recent finding to multi-level quantum dots described by the constant-interaction model. We derive the exact exchange-correlation potential in this model for the isolated dot and deduce an accurate approximation for the case when the dot is weakly coupled to two leads. We show that at zero temperature and for non-degenerate levels in the dot we correctly obtain the conductance plateau for any odd number of electrons on the dot. We also analyze the case when some of the levels of the dot are degenerate and again obtain good qualitative agreement with results obtained with alternative methods. As in the case of a single level, for temperatures larger than the Kondo temperature, the Kohn-Sham conductance fails to reproduce the typical Coulomb blockade peaks. This is attributed to dynamical exchange-correlation corrections to the conductance originating from time-dependent density functional theory. [ABSTRACT FROM AUTHOR]

If the electron-electron repulsion in an atom or molecule were very weak, it could be treated by orbital-based perturbation theory. If this repulsion were very strong, it could be treated in a model of strict correlation. A simple interaction strength interpolation between these two limits, at fixed electron density, can describe the reality that lies between the extremes. By working entirely within a sophisticated density functional approximation, the meta-generalized gradient approximation, we find that the interpolation error is only about 0.1% for the exchange-correlation energy and about 4 kcal/mole = 0.17 eV for the atomization energy. We also find that real systems probably lie close to the radius of convergence of density functional perturbation theory. [ABSTRACT FROM AUTHOR]

The decline of public transport is not inevitable. As discussed in this article public policies can produce large ridership growth even in countries where auto ownership levels are already high and growing, and where suburbanization is occurring at a rapid pace. The focus is on public transport in Western Germany, generally considered by Europeans to be the ideal model of transit coordination. Multimodal coordination successes in Germany encouraged similar efforts in Switzerland, Austria and the Netherlands. Could similar policy and organizational reforms eventually be adopted in the United States? [ABSTRACT FROM AUTHOR]

We present a computationally efficient method to obtain the spectral function of bulk systems in the framework of steady-state density functional theory (i-DFT) using an idealized scanning tunneling microscope (STM) setup. We calculate the current through the STM tip and then extract the spectral function from the finite-bias differential conductance. The fictitious noninteracting system of i-DFT features an exchange-correlation (XC) contribution to the bias which guarantees the same current as in the true interacting system. Exact properties of the XC bias are established using Fermi-liquid theory and subsequently implemented to construct approximations for the Hubbard model. We show for two different lattice structures that the Mott metal-insulator transition is captured by i-DFT. [ABSTRACT FROM AUTHOR]

The Seebeck coefficient plays a fundamental role in identifying the efficiency of a thermoelectric device. Its theoretical evaluation for atomistic models is routinely based on density functional theory calculations combined with the Landauer-Büttiker approach to quantum transport. This combination, however, suffers from serious drawbacks for devices in the Coulomb blockade regime. We show how to cure the theory through a simple correction in terms of the temperature derivative of the exchange correlation potential. Our results compare well with both rate equations and experimental findings on carbon nanotubes. [ABSTRACT FROM AUTHOR]

The study of two-dimensional (2D) electronic systems is of great fundamental significance in physics. Atomic layers containing hybridized domains of graphene and hexagonal boron nitride (h-BNC) constitute a new kind of disordered 2D electronic system. Magnetoelectric transport measurements performed at low temperature in vapor phase synthesized h-BNC atomic layers show a clear and anomalous transition from an insulating to a metallic behavior upon cooling. The observed insulator to metal transition can be modulated by electron and hole doping and by the application of an external magnetic field. These results supported by ab initio calculations suggest that this transition in h-BNC has distinctly different characteristics when compared to other 2D electron systems and is the result of the coexistence between two distinct mechanisms, namely, percolation through metallic graphene networks and hopping conduction between edge states on randomly distributed insulating h-BN domains. [ABSTRACT FROM AUTHOR]