Density-functional calculation of ionization energies of current-carrying atomic states

Current-density-functional theory is used to calculate ionization energies of current-carrying atomic states. A perturbative approximation to full current-density-functional theory is implemented for the first time, and found to be numerically feasible. Different parametrizations for the current-dependence of the density functional are critically compared. Orbital currents in open-shell atoms turn out to produce a small shift in the ionization energies. We find that modern density functionals have reached an accuracy at which small current-related terms appearing in open-shell configurations are not negligible anymore compared to the remaining difference to experiment.Comment: 7 pages, 2 tables, accepted by Phys. Rev.

The mechanism for the 3 x 3 distortion of Sn/ge (111)

We show that two distinct $3 \times 3$ ground states, one nonmagnetic, metallic, and distorted, the other magnetic, semimetallic (or insulating) and undistorted, compete in $\alpha$-phase adsorbates on semiconductor (111) surfaces. In Sn/Ge(111), LSDA/GGA calculations indicate, in agreement with experiment, that the distorted metallic ground state prevails. The reason for stability of this state is analysed, and is traced to a sort of bond density wave, specifically a modulation of the antibonding state filling between the adatom and a Ge-Ge bond directly underneath

Diagnostics for specific PAHs in the far-IR: searching neutral naphthalene and anthracene in the Red Rectangle

Context. In the framework of the interstellar polycyclic aromatic hydrocarbons (PAHs) hypothesis, far-IR skeletal bands are expected to be a fingerprint of single species in this class. Aims. We address the question of detectability of low energy PAH vibrational bands, with respect to spectral contrast and intensity ratio with ``classical'' Aromatic Infrared Bands (AIBs). Methods. We extend our extablished Monte-Carlo model of the photophysics of specific PAHs in astronomical environments, to include rotational and anharmonic band structure. The required molecular parameters were calculated in the framework of the Density Functional Theory. Results. We calculate the detailed spectral profiles of three low-energy vibrational bands of neutral naphthalene, and four low-energy vibrational bands of neutral anthracene. They are used to establish detectability constraints based on intensity ratios with ``classical'' AIBs. A general procedure is suggested to select promising diagnostics, and tested on available Infrared Space Observatory data for the Red Rectangle nebula. Conclusions. The search for single, specific PAHs in the far-IR is a challenging, but promising task, especially in view of the forthcoming launch of the Herschel Space Observatory.Comment: 13 pages, 13 figures, accepted for publication in A&

Behavioral and Electrophysiological Effects of Transcranial Direct Current Stimulation of the Parietal Cortex in a Visuo-Spatial Working Memory Task

Impairments of working memory (WM) performance are frequent concomitant symptoms in several psychiatric and neurologic diseases. Despite the great advance in treating the reduced WM abilities in patients suffering from, e.g., Parkinson’s and Alzheimer’s disease by means of transcranial direct current stimulation (tDCS), the exact neurophysiological underpinning subserving these therapeutic tDCS-effects are still unknown. In the present study we investigated the impact of tDCS on performance in a visuo-spatial WM task and its underlying neural activity. In three experimental sessions, participants performed a delayed matching-to-sample WM task after sham, anodal, and cathodal tDCS over the right parietal cortex. The results showed that tDCS modulated WM performance and its underlying electrophysiological brain activity in a polarity-specific way. Parietal tDCS altered event-related potentials and oscillatory power in the alpha band at posterior electrode sites. The present study demonstrates that posterior tDCS can alter visuo-spatial WM performance by modulating the underlying neural activity. This result can be considered an important step toward a better understanding of the mechanisms involved in tDCS-induced modulations of cognitive processing. This is of particular importance for the application of electrical brain stimulation as a therapeutic treatment of neuropsychiatric deficits in clinical populations

Heart Rate Variability During Physical Exercise Is Associated With Improved Cognitive Performance in Alzheimer's Dementia Patients-A Longitudinal Feasibility Study

Heart rate variability (HRV) rapidly gains attention as an important marker of cardiovascular autonomic modulation. Moreover, there is evidence for a link between the autonomic deficit measurable by reduced HRV and the hypoactivity of the cholinergic system, which is prominently affected in Alzheimer's disease (AD). Despite the positive influence of physical exercise on cognition and its promising association with HRV, previous studies did not explore the effect of long-term physical exercise in older adults with AD. Taking advantage of a longitudinal study we analyzed the effect of a 20-week dual task training regime (3 × 15-min per week) on the vagal mediated HRV index RMSSD (root mean square of successive RR interval differences) during physical exercise and the short-term memory performance in a AD cohort (N = 14). Each training contained physical exercise on a bicycle ergometer while memorizing 30 successively presented pictures as well as the associated post-exercise picture recognition memory test. Linear-mixed modeling revealed that HRV-RMSSD significantly increased over the intervention time. Moreover, the reaction time in the picture recognition task decreased while the accuracy remained stable. Furthermore, a significantly negative relationship between increased fitness measured by HRV-RMSSD and decreased reaction time was observed. This feasibility study points to the positive effects of a dual task regime on physical and cognitive fitness in a sample with impaired cognitive performance. Beyond this, the results show that the responsiveness of parasympathetic system as measured with HRV can be improved in patients with dementia

Spin Resolution of the Electron-Gas Correlation Energy: Positive same-spin contribution

The negative correlation energy per particle of a uniform electron gas of density parameter $r_s$ and spin polarization $\zeta$ is well known, but its spin resolution into up-down, up-up, and down-down contributions is not. Widely-used estimates are incorrect, and hamper the development of reliable density functionals and pair distribution functions. For the spin resolution, we present interpolations between high- and low-density limits that agree with available Quantum Monte Carlo data. In the low-density limit for $\zeta = 0$, we find that the same-spin correlation energy is unexpectedly positive, and we explain why. We also estimate the up and down contributions to the kinetic energy of correlation.Comment: new version, to appear in PRB Rapid Communicatio

Edge Electron Gas

The uniform electron gas, the traditional starting point for density-based many-body theories of inhomogeneous systems, is inappropriate near electronic edges. In its place we put forward the appropriate concept of the edge electron gas.Comment: 4 pages RevTex with 7 ps-figures included. Minor changes in title,text and figure

Rearrangement of cluster structure during fission processes

Results of molecular dynamics simulations of fission reactions $Na_{10}^{2+} \to Na_7^+ + Na_3^+$ and $Na_{18}^{2+} \to 2 Na_9^+$ are presented. Dependence of the fission barriers on isomer structure of the parent cluster is analyzed. It is demonstrated that the energy necessary for removing homothetic groups of atoms from the parent cluster is largely independent of the isomer form of the parent cluster. Importance of rearrangement of the cluster structure during the fission process is elucidated. This rearrangement may include transition to another isomer state of the parent cluster before actual separation of the daughter fragments begins and/or forming a "neck" between the separating fragments

Electronic structure of crystalline binary and ternary Cd-Te-O compounds

The electronic structure of crystalline CdTe, CdO, $\alpha$-TeO$_2$, CdTeO$_3$ and Cd$_3$TeO$_6$ is studied by means of first principles calculations. The band structure, total and partial density of states, and charge densities are presented. For $\alpha$-TeO$_2$ and CdTeO$_3$, Density Functional Theory within the Local Density Approximation (LDA) correctly describes the insulating character of these compounds. In the first four compounds, LDA underestimates the optical bandgap by roughly 1 eV. Based on this trend, we predict an optical bandgap of 1.7 eV for Cd$_3$TeO$_6$. This material shows an isolated conduction band with a low effective mass, thus explaining its semiconducting character observed recently. In all these oxides, the top valence bands are formed mainly from the O 2p electrons. On the other hand, the binding energy of the Cd 4d band, relative to the valence band maximum, in the ternary compounds is smaller than in CdTe and CdO.Comment: 13 pages, 15 figures, 2 tables. Accepted in Phys Rev

Timesaving Double-Grid Method for Real-Space Electronic-Structure Calculations

We present a simple and efficient technique in ab initio electronic-structure calculation utilizing real-space double-grid with a high density of grid points in the vicinity of nuclei. This technique promises to greatly reduce the overhead for performing the integrals that involves non-local parts of pseudopotentials, with keeping a high degree of accuracy. Our procedure gives rise to no Pulay forces, unlike other real-space methods using adaptive coordinates. Moreover, we demonstrate the potential power of the method by calculating several properties of atoms and molecules.Comment: 4 pages, 5 figure