Electronic Structure of the C₆₀ Fragment in Alkali- and Alkaline-earth-doped Fullerides

The electronic structure of the C60 fragment in alkali- and alkaline-earth-doped fullerides is studied theoretically. With increasing metal-to-C60 charge transfer (CT) the n electronic properties of the soccerball are changed. In the undoped solid and for not too high a concentration of doping atoms the hexagon-hexagon (6-6) bonds show sizeable double bond character while the hexagon-pentagon (6-5) bonds are essentially of single bond type. In systems with a high concentration of doping atoms this relative ordering is changed. Now the 6-5 bonds have partial double bond character and the 6-6 bonds are essentially single bonds. The high ability of the C60 unit to accomodate excess electrons prevents any sizeable weakening of the overall n bonding in systems with up to 12 excess electrons on the soccerball. A crystal orbital (CO) formalism on the basis of an INDO (intermediate neglect of differential overlap) Hamiltonian has been employed to derive solid state results for potassium- and barium-doped C60 fullerides. For both types of doping atoms an incomplete metal-to-C60 CT is predicted. In the potassium-doped fullerides the magnitude of the CT depends on the interstitial site of the dopant. The solid state data have been supplemented by INDO and ab initio calculations on molecular C60, C6-60 and C12-60. The calculated bondlength alternation in the neutral molecule is changed in C12-60 where the length of the 6-6 bonds exceeds the length of the 6-5 bonds. The geometries of the three molecular species have been optimized with a 3-21 G* basis. The theoretically derived modification of the C60 (π) electronic structure as a function of the electron count is explained microscopically in the framework of two quantum statistics accessible for π electronic ensembles. In the π ensemble of the C60 fragment so-called hard core bosonic properties are maximized where the Pauli antisymmetry principle has the character of a hidden variable only. Here the electronic degrees of freedom are attenuated only by the Pauli exclusion principle. This behaviour leads to the changes in the π electronic structure mentioned above

Generation of Relativistic Electron Bunches with Arbitrary Current Distribution via Transverse-to-Longitudinal Phase Space Exchange

We propose a general method for tailoring the current distribution of relativistic electron bunches. The technique relies on a recently proposed method to exchange the longitudinal phase space emittance with one of the transverse emittances. The method consists of transversely shaping the bunch and then converting its transverse profile into a current profile via a transverse-to-longitudinal phase-space-exchange beamline. We show that it is possible to tailor the current profile to follow, in principle, any desired distributions. We demonstrate, via computer simulations, the application of the method to generate trains of microbunches with tunable spacing and linearly-ramped current profiles. We also briefly explore potential applications of the technique.Comment: 13 pages, 17 figure

SchNet - a deep learning architecture for molecules and materials

Deep learning has led to a paradigm shift in artificial intelligence, including web, text and image search, speech recognition, as well as bioinformatics, with growing impact in chemical physics. Machine learning in general and deep learning in particular is ideally suited for representing quantum-mechanical interactions, enabling to model nonlinear potential-energy surfaces or enhancing the exploration of chemical compound space. Here we present the deep learning architecture SchNet that is specifically designed to model atomistic systems by making use of continuous-filter convolutional layers. We demonstrate the capabilities of SchNet by accurately predicting a range of properties across chemical space for \emph{molecules and materials} where our model learns chemically plausible embeddings of atom types across the periodic table. Finally, we employ SchNet to predict potential-energy surfaces and energy-conserving force fields for molecular dynamics simulations of small molecules and perform an exemplary study of the quantum-mechanical properties of C$_{20}$-fullerene that would have been infeasible with regular ab initio molecular dynamics

Assessment of the effectiveness of head only and back-of-the-head electrical stunning of chickens

The study assesses the effectiveness of reversible head-only and back-of-the-head electrical stunning of chickens using 130–950 mA per bird at 50 Hz AC

Traintracks Through Calabi-Yaus: Amplitudes Beyond Elliptic Polylogarithms

We describe a family of finite, four-dimensional, $L$-loop Feynman integrals that involve weight-$(L+1)$ hyperlogarithms integrated over $(L-1)$-dimensional elliptically fibered varieties we conjecture to be Calabi-Yau. At three loops, we identify the relevant K3 explicitly; and we provide strong evidence that the four-loop integral involves a Calabi-Yau threefold. These integrals are necessary for the representation of amplitudes in many theories---from massless $\varphi^4$ theory to integrable theories including maximally supersymmetric Yang-Mills theory in the planar limit---a fact we demonstrate.Comment: 4+2 pages, 4 figures; references adde

The H1 Forward Proton Spectrometer at HERA

The forward proton spectrometer is part of the H1 detector at the HERA collider. Protons with energies above 500 GeV and polar angles below 1 mrad can be detected by this spectrometer. The main detector components are scintillating fiber detectors read out by position-sensitive photo-multipliers. These detectors are housed in so-called Roman Pots which allow them to be moved close to the circulating proton beam. Four Roman Pot stations are located at distances between 60 m and 90 m from the interaction point.Comment: 20 pages, 10 figures, submitted to Nucl.Instr.and Method