Time-Dependent Magnons from First Principles

We propose an efficient and non-perturbative scheme to compute magnetic excitations for extended systems employing the framework of time-dependent density functional theory. Within our approach, we drive the system out of equilibrium using an ultrashort magnetic kick perpendicular to the ground-state magnetization of the material. The dynamical properties of the system are obtained by propagating the time-dependent Kohn–Sham equations in real time, and the analysis of the time-dependent magnetization reveals the transverse magnetic excitation spectrum of the magnet. We illustrate the performance of the method by computing the magnetization dynamics, obtained from a real-time propagation, for iron, cobalt, and nickel and compare them to known results obtained using the linear-response formulation of time-dependent density functional theory. Moreover, we point out that our time-dependent approach is not limited to the linear-response regime, and we present the first results for nonlinear magnetic excitations from first principles in iron

On the validity of power functionals for the homogeneous electron gas in reduced.density-matrix-functional theory

Physically valid and numerically efficient approximations for the exchange and correlation energy are critical for reduced density-matrix functional theory to become a widely used method in electronic structure calculations. Here we examine the physical limits of power functionals of the form $f(n,n')=(n n')^\alpha$ for the scaling function in the exchange-correlation energy. To this end we obtain numerically the minimizing momentum distributions for the three- and two-dimensional homogeneous electron gas, respectively. In particular, we examine the limiting values for the power $\alpha$ to yield physically sound solutions that satisfy the Lieb-Oxford lower bound for the exchange-correlation energy and exclude pinned states with the condition $n({\mathbf k})<1$ for all wave vectors ${\mathbf k}$. The results refine the constraints previously obtained from trial momentum distributions. We also compute the values for $\alpha$ that yield the exact correlation energy and its kinetic part for both the three- and two-dimensional electron gas. In both systems, narrow regimes of validity and accuracy are found at $\alpha\gtrsim 0.6$ and at $r_s\gtrsim 10$ for the density parameter, corresponding to relatively low densities.Comment: Phys. Rev. A (in print, 2016

Transient charge and energy flow in the wide-band limit

The wide-band limit is a commonly used approximation to analyze transport through nanoscale devices. In this work we investigate its applicability to the study of charge and heat transport through molecular break junctions exposed to voltage biases and temperature gradients. We find that while this approximation faithfully describes the long-time charge and heat transport, it fails to characterize the short-time behavior of the junction. In particular, we find that the charge current flowing through the device shows a discontinuity when a temperature gradient is applied, while the energy flow is discontinuous when a voltage bias is switched on and even diverges when the junction is exposed to both a temperature gradient and a voltage bias. We provide an explanation for this pathological behavior and propose two possible solutions to this problem.Comment: 11 pages, 9 figure

Tabakkonsum bei Erwachsenen mit ADHS

Zusammenfassung: Hintergrund: Untersuchungen aus den USA wiesen Zusammenhänge zwischen der Aufmerksamkeitsdefizit-/Hyperaktivitätsstörung (ADHS) und dem Rauchen nach. Bis heute wurden in der Schweiz keine vergleichbaren Studien durchgeführt. Ziel der vorliegenden Arbeit war es, neue Erkenntnisse über die Beziehung der ADHS und dem Tabakkonsum bei erwachsenen ADHS-Patienten aus der Schweiz zu gewinnen. Material und Methoden: Eine schriftliche Befragung zum Tabakkonsum erfolgte bei allen erwachsenen Patienten mit einer ADHS-Diagnose gemäß DSM-IV, die von September 2000 bis Januar 2006 ambulant im Rahmen der Spezialsprechstunde für ADHS der Psychiatrischen Universitätsklinik Zürich behandelt wurden. 100 der 134Patienten konnten in die Studie eingeschlossen werden. Ergebnisse: Der Raucheranteil in der ADHS-Stichprobe lag mit 55% signifikant über dem Raucheranteil in der Schweizer Wohnbevölkerung (31%). Zudem wiesen täglich rauchende ADHS-Patienten eine höhere Konsummenge und stärkere Nikotinabhängigkeit auf und haben früher begonnen, regelmäßig zu rauchen. Ihre Aufhörbereitschaft war hoch und vergleichbar mit Rauchenden aus der Schweizer Wohnbevölkerung. Schlussfolgerungen: Die Resultate dieser Schweizer Studie sind konsistent mit Befunden aus den USA. Viele ADHS-Patienten sind zum Rauchstopp motiviert und sollten in Abhängigkeit ihrer Aufhörmotivation eine Beratung zum Rauchstopp erhalte

Effects of Force Level and Hand Dominance on Bilateral Transfer of a Fine Motor Skill

Our research is about bilateral transfer, a concept in motor learning where skills learned by one limb are "transferred", allowing the opposite limb to benefit from what was learned by the first limb. Previous research into bilateral transfer has raised questions about whether specific aspects of motor coordination are or are not transferred. We wanted to see whether learning to control pinch force by the thumb and index finger is transferable, and if it is, whether the learning transfers equally from either hand. We also want to look into the effects of different force levels on the degree of transfer. We designed a task using a program that takes force levels as inputs and has the participant trace shapes on a screen. By having participants perform with one hand, then practice with the other, and finally perform again with the initial hand, we can measure transfer as the difference in performance before and after practice with the other hand.Kinesiology and Health Educatio

Nonadiabatic Electron Dynamics in Tunneling Junctions: Lattice Exchange-Correlation Potential

The search for exchange-correlation functionals going beyond the adiabatic approximation has always been a challenging task for time-dependent density-functional theory. Starting from known results and using symmetry properties, we put forward a nonadiabatic exchange-correlation functional for lattice models describing a generic transport setup. We show that this functional reduces to known results for a single quantum dot connected to one or two reservoirs and furthermore yields the adiabatic local-density approximation in the static limit. Finally, we analyze the features of the exchange-correlation potential and the physics it describes in a linear chain connected to two reservoirs where the transport is induced by a bias voltage applied to the reservoirs. We find that the Coulomb blockade is correctly described for a half-filled chain, while additional effects arise as the doping of the chain changes