Simple Impurity Embedded in a Spherical Jellium: Approximations of Density Functional Theory compared to Quantum Monte Carlo Benchmarks

We study the electronic structure of a spherical jellium in the presence of a central Gaussian impurity. We test how well the resulting inhomogeneity effects beyond spherical jellium are reproduced by several approximations of density functional theory (DFT). Four rungs of Perdew's ladder of DFT functionals, namely local density approximation (LDA), generalized gradient approximation (GGA), meta-GGA and orbital-dependent hybrid functionals are compared against our quantum Monte Carlo (QMC) benchmarks. We identify several distinct transitions in the ground state of the system as the electronic occupation changes between delocalized and localized states. We examine the parameter space of realistic densities ($1 \le r_s\le 5$) and moderate depths of the Gaussian impurity ($Z<7$). The selected 18 electron system (with closed-shell ground state) presents $1d \to 2s$ transitions while the 30 electron system (with open-shell ground state) exhibits $1f \to 2p$ transitions. For the former system, the accuracy for the transitions is clearly improving with increasing sophistication of functionals with meta-GGA and hybrid functionals having only small deviations from QMC. However, for the latter system, we find much larger differences for the underlying transitions between our pool of DFT functionals and QMC. We attribute this failure to treatment of the exact exchange within these functionals. Additionally, we amplify the inhomogeneity effects by creating the system with spherical shell which leads to even larger errors in DFT approximations.Comment: 8 pages, 4 figures, submitted to PRB as a regular article revisited version after revie

Multiorbital tunneling ionization of the CO molecule

We coincidently measure the molecular frame photoelectron angular distribution and the ion sum-momentum distribution of single and double ionization of CO molecules by using circularly and elliptically polarized femtosecond laser pulses, respectively. The orientation dependent ionization rates for various kinetic energy releases allow us to individually identify the ionizations of multiple orbitals, ranging from the highest occupied to the next two lower-lying molecular orbitals for various channels observed in our experiments. Not only the emission of a single electron, but also the sequential tunneling dynamics of two electrons from multiple orbitals are traced step by step. Our results confirm that the shape of the ionizing orbitals determine the strong laser field tunneling ionization in the CO molecule, whereas the linear Stark effect plays a minor role.Comment: This paper has been accepted for publication by Physical Review Letter

Period-doubling bifurcation in strongly anisotropic Bianchi I quantum cosmology

We solve the Wheeler-DeWitt equation for the minisuperspace of a cosmological model of Bianchi type I with a minimally coupled massive scalar field $\phi$ as source by generalizing the calculation of Lukash and Schmidt [1]. Contrarily to other approaches we allow strong anisotropy. Combining analytical and numerical methods, we apply an adiabatic approximation for $\phi$, and as new feature we find a period-doubling bifurcation. This bifurcation takes place near the cosmological quantum boundary, i.e., the boundary of the quasiclassical region with oscillating $\psi$-function where the WKB-approximation is good. The numerical calculations suggest that such a notion of a ``cosmological quantum boundary'' is well-defined, because sharply beyond that boundary, the WKB-approximation is no more applicable at all. This result confirms the adequateness of the introduction of a cosmological quantum boundary in quantum cosmology.Comment: Latest update of the paper at http://www.physik.fu-berlin.de/~mbach/publics.html#

Adaptively refined large eddy simulations of clusters

We present a numerical scheme for modelling unresolved turbulence in cosmological adaptive mesh refinement codes. As a first application, we study the evolution of turbulence in the intra-cluster medium and in the core of a galaxy cluster. Simulations with and without subgrid scale model are compared in detail. Since the flow in the ICM is subsonic, the global turbulent energy contribution at the unresolved length scales is smaller than 1% of the internal energy. We find that the production of turbulence is closely correlated with merger events occurring in the cluster environment, and its dissipation locally affects the cluster energy budget. Because of this additional source of dissipation, the core temperature is larger and the density is smaller in the presence of subgrid scale turbulence than in the standard adiabatic run, resulting in a higher entropy core value.Comment: Submitted to ApJ, 14 pages, 14 figures, 3 table

Developmental stress, condition, and birdsong: a case study in song sparrows.

Sexual-selection theory posits that ornaments and displays can reflect a signaler\u27s condition, which in turn is affected both by recent and developmental conditions. Moreover, developmental conditions can induce correlations between sexually selected and other traits if both types of traits exhibit developmental phenotypic plasticity in response to stressors. Thus, sexually selected traits may reflect recent and/or developmental characteristics of signalers. Here, we review data on the relationships between birdsong, a sexually selected trait, and developmental and current condition of birds from a long-term study of a population of song sparrows (Melospiza melodia). Field studies of free-living birds indicate that the complexity of a male\u27s songs, a permanent trait, reflects the size of a song-control region of his brain (HVC), and is correlated with body size and several parameters of immunity, specifically investment in protective proteins. However, the performance of a male\u27s songs, a dynamic trait, is not correlated to immune investment. Complexity of song is correlated with the glucocorticoid stress-response, and in some years response to stress predicts overwinter survival. Experimental manipulations have revealed that stressors in early life impair development of HVC, but that HVC recovers in size by adulthood. These manipulations result in impaired song-complexity and song-learning, but not song-performance. Experimental developmental stressors also affect growth, endocrine physiology, metabolism, and immune-function, often in a sex-specific manner. Combined, these studies suggest that song-complexity provides reliable information about early developmental experience, and about other traits that have critical developmental periods. Birdsong thus provides a multi-faceted sexually selected trait that may be an indicator both of developmental and recent conditions

Ion impact induced Interatomic Coulombic Decay in neon and argon dimers

We investigate the contribution of Interatomic Coulombic Decay induced by ion impact in neon and argon dimers (Ne$_2$ and Ar$_2$) to the production of low energy electrons. Our experiments cover a broad range of perturbation strengths and reaction channels. We use 11.37 MeV/u S$^{14+}$, 0.125 MeV/u He$^{1+}$, 0.1625 MeV/u He$^{1+}$ and 0.150 MeV/u He$^{2+}$ as projectiles and study ionization, single and double electron transfer to the projectile as well as projectile electron loss processes. The application of a COLTRIMS reaction microscope enables us to retrieve the three-dimensional momentum vectors of the ion pairs of the fragmenting dimer into Ne$^{q+}$/Ne$^{1+}$ and Ar$^{q+}$/Ar$^{1+}$ (q = 1, 2, 3) in coincidence with at least one emitted electron