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 generator coordinate method in time-dependent density-functional theory: memory made simple

The generator coordinate (GC) method is a variational approach to the quantum many-body problem in which interacting many-body wave functions are constructed as superpositions of (generally nonorthogonal) eigenstates of auxiliary Hamiltonians containing a deformation parameter. This paper presents a time-dependent extension of the GC method as a new approach to improve existing approximations of the exchange-correlation (XC) potential in time-dependent density-functional theory (TDDFT). The time-dependent GC method is shown to be a conceptually and computationally simple tool to build memory effects into any existing adiabatic XC potential. As an illustration, the method is applied to driven parametric oscillations of two interacting electrons in a harmonic potential (Hooke's atom). It is demonstrated that a proper choice of time-dependent generator coordinates in conjunction with the adiabatic local-density approximation reproduces the exact linear and nonlinear two-electron dynamics quite accurately, including features associated with double excitations that cannot be captured by TDDFT in the adiabatic approximation.Comment: 10 pages, 13 figure

Assessing does not mean threatening : the purpose of assessment as a key determinant of girls' and boys' performance in a science class

International audienceDans le domaine scientifique, plusieurs travaux pointent les performances plus faibles des filles, en comparaison de celles obtenues par les garçons, surtout lorsque la situation évaluative active le stéréotype négatif supposé à propos de leurs capacités. L'originalité de cette recherche a été de ne pas répliquer un effet de menace du stéréotype, cette étude a testé l'efficacité d'une évaluation orientée vers la maîtrise en gardant le caractère évaluatif de la situation et surtout a permis de prouver que cette situation offrait un environnement d'apprentissage équitable pour les filles et les garçons

Spin gaps and spin-flip energies in density-functional theory

Energy gaps are crucial aspects of the electronic structure of finite and extended systems. Whereas much is known about how to define and calculate charge gaps in density-functional theory (DFT), and about the relation between these gaps and derivative discontinuities of the exchange-correlation functional, much less is know about spin gaps. In this paper we give density-functional definitions of spin-conserving gaps, spin-flip gaps and the spin stiffness in terms of many-body energies and in terms of single-particle (Kohn-Sham) energies. Our definitions are as analogous as possible to those commonly made in the charge case, but important differences between spin and charge gaps emerge already on the single-particle level because unlike the fundamental charge gap spin gaps involve excited-state energies. Kohn-Sham and many-body spin gaps are predicted to differ, and the difference is related to derivative discontinuities that are similar to, but distinct from, those usually considered in the case of charge gaps. Both ensemble DFT and time-dependent DFT (TDDFT) can be used to calculate these spin discontinuities from a suitable functional. We illustrate our findings by evaluating our definitions for the Lithium atom, for which we calculate spin gaps and spin discontinuities by making use of near-exact Kohn-Sham eigenvalues and, independently, from the single-pole approximation to TDDFT. The many-body corrections to the Kohn-Sham spin gaps are found to be negative, i.e., single particle calculations tend to overestimate spin gaps while they underestimate charge gaps.Comment: 11 pages, 1 figure, 3 table

Andreev reflection and Klein tunneling in graphene

This is a colloquium-style introduction to two electronic processes in a carbon monolayer (graphene), each having an analogue in relativistic quantum mechanics. Both processes couple electron-like and hole-like states, through the action of either a superconducting pair potential or an electrostatic potential. The first process, Andreev reflection, is the electron-to-hole conversion at the interface with a superconductor. The second process, Klein tunneling, is the tunneling through a p-n junction. Existing and proposed experiments on Josephson junctions and bipolar junctions in graphene are discussed from a unified perspective. CONTENTS: I. INTRODUCTION II. BASIC PHYSICS OF GRAPHENE (Dirac equation; Time reversal symmetry; Boundary conditions; Pseudo-diffusive dynamics) III. ANDREEV REFLECTION (Electron-hole conversion; Retro-reflection vs. specular reflection; Dirac-Bogoliubov-de Gennes equation; Josephson junctions; Further reading) IV. KLEIN TUNNELING (Absence of backscattering; Bipolar junctions; Magnetic field effects; Further reading) V. ANALOGIES (Mapping between NS and p-n junction; Retro-reflection vs. negative refraction; Valley-isospin dependent quantum Hall effect; Pseudo-superconductivity)Comment: 20 pages, 28 figures; "Colloquium" for Reviews of Modern Physic

Degenerate ground states and nonunique potentials: breakdown and restoration of density functionals

The Hohenberg-Kohn (HK) theorem is one of the most fundamental theorems of quantum mechanics, and constitutes the basis for the very successful density-functional approach to inhomogeneous interacting many-particle systems. Here we show that in formulations of density-functional theory (DFT) that employ more than one density variable, applied to systems with a degenerate ground state, there is a subtle loophole in the HK theorem, as all mappings between densities, wave functions and potentials can break down. Two weaker theorems which we prove here, the joint-degeneracy theorem and the internal-energy theorem, restore the internal, total and exchange-correlation energy functionals to the extent needed in applications of DFT to atomic, molecular and solid-state physics and quantum chemistry. The joint-degeneracy theorem constrains the nature of possible degeneracies in general many-body systems

Membrane-in-the-middle optomechanics with a soft-clamped membrane at milliKelvin temperatures

Soft-clamped silicon nitride membrane resonators reach coherence times tau in excess of 100 ms at milliKelvin bath temperatures. However, harnessing strong optomechanical coupling in dry dilution refrigerators remains challenging due to vibration issues and heating by optical absorption. Here, we propose to address these issues with an actuator-free optical cavity and mechanical resonator design, in which the cavity is mounted on a simple vibration-isolation platform. We observe dynamical backaction when the cavity is driven with a free-space optical beam stabilized close to the red sideband using a two-beam locking scheme. Finally, we characterize the effect of absorption heating on the coherence time, and find a scaling with the intracavity power P as tau proportional to P to the power of -(0.34+/-0.04)

Lower Bounds on the Exchange-Correlation Energy in Reduced Dimensions

Bounds on the exchange-correlation energy of many-electron systems are derived and tested. By using universal scaling properties of the electron-electron interaction, we obtain the exponent of the bounds in three, two, one, and quasi-one dimensions. From the properties of the electron gas in the dilute regime, the tightest estimate to date is given for the numerical prefactor of the bound, which is crucial in practical applications. Numerical tests on various low-dimensional systems are in line with the bounds obtained, and give evidence of an interesting dimensional crossover between two and one dimensions