Fast evaluation of solid harmonic Gaussian integrals for local resolution-of-the-identity methods and range-separated hybrid functionals

An integral scheme for the efficient evaluation of two-center integrals over contracted solid harmonic Gaussian functions is presented. Integral expressions are derived for local operators that depend on the position vector of one of the two Gaussian centers. These expressions are then used to derive the formula for three-index overlap integrals where two of the three Gaussians are located at the same center. The efficient evaluation of the latter is essential for local resolution-of-the-identity techniques that employ an overlap metric. We compare the performance of our integral scheme to the widely used Cartesian Gaussian-based method of Obara and Saika (OS). Non-local interaction potentials such as standard Coulomb, modified Coulomb and Gaussian-type operators, that occur in range-separated hybrid functionals, are also included in the performance tests. The speed-up with respect to the OS scheme is up to three orders of magnitude for both, integrals and their derivatives. In particular, our method is increasingly efficient for large angular momenta and highly contracted basis sets.Comment: 18 pages, 2 figures; accepted manuscript. v2: supplementary material include

A quantum embedding theory in the screened Coulomb interaction: Combining configuration interaction with GW/BSE

We present a new quantum embedding theory called dynamical configuration interaction (DCI) that combines wave function and Green's function theories. DCI captures static correlation in a correlated subspace with configuration interaction and couples to high-energy, dynamic correlation outside the subspace with many-body perturbation theory based on Green's functions. In the correlated subspace, we use a wave function description to avoid embedding the two-particle vertex, which greatly simplifies the frequency structure of the embedding. DCI takes the strengths of both theories to balance static and dynamic correlation in a single, fully ab-initio embedding concept. We show that treating high-energy correlation up to the $GW$ and Bethe-Salpeter equation level is sufficient even for challenging multi-reference problems. Our theory treats ground and excited states on equal footing, and we compute the dissociation curve of N$_2$, vertical excitation energies of N$_2$ and C$_2$, and the ionization spectrum of benzene in excellent agreement with high level quantum chemistry methods and experiment

Analyse und Bewertung zu Stand und Entwicklungsmöglichkeiten von Futterbau und Tierernährung im ökologischen Landbau - Themenbezogenes Netzwerk Tierernährung im Ökologischen Landbau

Das Ziel des Vorhabens war es, ein Netzwerk zum Thema „Futterbau und Tierernährung im Ökologischen Landbau“ zu etablieren. Es soll dazu dienen, Fachleute aus der landwirtschaftlichen Praxis, der Beratung und der Forschung zu verbinden, um einen Wissensaustausch zu ermöglichen und durch inter- und transdisziplinäre Diskussionen Entwicklungsperspektiven aufzuzeigen. Zur detaillierten Analyse und Bewertung der Problematik wurden Arbeitsgruppen gebildet, die für die Bereiche Rinder-, Schweine- und Geflügelfütterung jeweils den Handlungsbedarf aufzeigen und Lösungsansätze für die bedarfsgerechte Versorgung dieser Nutztiere insbesondere im Hinblick auf die Umsetzung der 100 % Biofütterung erarbeiten sollten. Ergänzend dazu wurde eine umfangreiche Literaturrecherche und Schwachstellenanalyse durchgeführt. Die Steuerungsgruppe als zentrales Organ legte die Arbeitsweise des Netzwerks fest und gab die Inhalte vor, die als Grundlage für Diskussionen und wissenschaftliche Auseinandersetzungen dienen sollten. Sie wirkte beratend bei der Ausarbeitung der Schwachstellenanalyse mit und formulierte die Ziele des im Rahmen des Projektes durchgeführten Workshops. Die Koordination des gesamten Vorhabens oblag dem Zentrum Landwirtschaft und Umwelt der Universität Göttingen. Auf einem Workshop im März 2007 wurden die Ergebnisse der Netzwerkarbeit vorgestellt und mit Experten aus Wissenschaft, Beratung und Praxis diskutiert und bewertet. Empfehlungen für Futterbau und Tierernährung im ökologischen Landbau wurden differenziert nach Umsetzungs- und Forschungsbedarf formuliert. Zusätzlich wurden die Ergebnisse in der Zeitschrift „Ökologie und Landbau“ in Form eines Sonderheftes publiziert und so einer breiten landwirtschaftlichen Fachöffentlichkeit zugänglich gemacht. Die Arbeit im Netzwerk hat sich als effiziente Methode erwiesen, vorhandenes Wissen zwischen und innerhalb der einzelnen Disziplinen und Institutionen zu transferieren und zu bündeln. Sie sollte im Interesse aller Beteiligten weitergeführt werden, um den wissenschaftlichen Austausch weiter zu entwickeln und für Kooperationen in der Forschung, aber auch zwischen Praxis und Forschung zu nutzen

Tunable High-Field/ High-Frequency ESR and High-Field Magnetization on Single-Molecule Clusters

In this work, low dimensional iron group clusters have been studied by application of high magnetic fields. The magnetization has been probed with an MPMS as function of temperature and field. The combination with pulse field measurements up to 52\,T allowed determination of the magnetic exchange coupling parameters, and to probing the effective spin of the ground state. The main focus was on tunable high-field/high-frequency (tHF) ESR in static fields < 17 T and pulse field ESR up to 36 T. This magnetic resonance method has been used for the characterization of the local magnetic properties: The detailed analysis of the field dependence of dedicated spin states allowed to determine the magnetic anisotropy and g-factors. The results were analyzed in the framework of the appropriate effective spin Hamiltonians in terms of magnetization fits and ESR spectrum simulations

Antiferromagnetic Dimers of Ni(II) in the S=1 Spin-Ladder Na_2Ni_2(C_2O_4)_3(H_2O)_2

We report the synthesis, crystal structure and magnetic properties of the S=1 2-leg spin-ladder compound Na_2Ni_2(C_2O_4)_3(H_2O)_2. The magnetic properties were examined by magnetic susceptibility and pulsed high field magnetization measurements. The magnetic excitations have been measured in high field high frequency ESR. Although the Ni(II) ions form structurally a 2-leg ladder, an isolated dimer model consistently describes the observations very well. The analysis of the temperature dependent magnetization data leads to a magnetic exchange constant of J=43 K along the rungs of the ladder and an average value of the g-factor of 2.25. From the ESR measurements, we determined the single ion anisotropy to D=11.5 K. The validity of the isolated dimer model is supported by Quantum Monte Carlo calculations, performed for several ratios of interdimer and intradimer magnetic exchange and taking into account the experimentally determined single ion anisotropy. The results can be understood in terms of the different coordination and superexchange angles of the oxalate ligands along the rungs and legs of the 2-leg spin ladder.Comment: 8 pages, 10 figure

Tunable High-Field/ High-Frequency ESR and High-Field Magnetization on Single-Molecule Clusters

In this work, low dimensional iron group clusters have been studied by application of high magnetic fields. The magnetization has been probed with an MPMS as function of temperature and field. The combination with pulse field measurements up to 52\,T allowed determination of the magnetic exchange coupling parameters, and to probing the effective spin of the ground state. The main focus was on tunable high-field/high-frequency (tHF) ESR in static fields < 17 T and pulse field ESR up to 36 T. This magnetic resonance method has been used for the characterization of the local magnetic properties: The detailed analysis of the field dependence of dedicated spin states allowed to determine the magnetic anisotropy and g-factors. The results were analyzed in the framework of the appropriate effective spin Hamiltonians in terms of magnetization fits and ESR spectrum simulations

Determining user specific semantics of locations extracted from trajectory data

Knowledge about people's daily travel behavior is very relevant for transportation planning, but also for urban and regional planning in general. This information is typically collected through questionnaires or surveys. With the increasing availability of mobile devices capable of using Global Navigation Satellite Systems, it is possible to derive individual mobility behavior on a large scale and for a variety of different users. However, the challenge is to derive the relevant information from the mere GNSS trajectories; in this paper, the relevant information is semantic locations such as home, work place or leisure places. This paper presents an approach to first detect and cluster stop points as potential semantic locations of a user, which are then enriched with Points of Interest from OpenStreetMap and additional features, and finally a Viterbi optimization assigns the most probable semantics to these locations. Overall, this approach produces promising results for predicting user location semantics on a generalized level

Tuning the magnetic ground state of a novel tetranuclear Nickel(II) molecular complex by high magnetic fields

Electron spin resonance and magnetization data in magnetic fields up to 55 T of a novel multicenter paramagnetic molecular complex [L_2Ni_4(N_3)(O_2C Ada)_4](Cl O_4) are reported. In this compound, four Ni centers each having a spin S = 1 are coupled in a single molecule via bridging ligands (including a \mu_4-azide) which provide paths for magnetic exchange. Analysis of the frequency and temperature dependence of the ESR signals yields the relevant parameters of the spin Hamiltonian, in particular the single ion anisotropy gap and the g factor, which enables the calculation of the complex energy spectrum of the spin states in a magnetic field. The experimental results give compelling evidence for tuning the ground state of the molecule by magnetic field from a nonmagnetic state at small fields to a magnetic one in strong fields owing to the spin level crossing at a field of ~25 T.Comment: revised version, accepted for publication in Physical Review

Traffic Regulator Detection Using GPS Trajectories

This paper explores the idea of enriching maps with features predicted from GPS trajectories. More specifically, it proposes a method of classifying street intersections according to traffic regulators (traffic light, yield/priority-sign and right-of-way rule). Intersections are regulated locations and the observable movement of vehicles is affected by the underlying traffic rules. Movement patterns such as stop events or start-and-stop sequences are commonly observed at those locations due to traffic regulations. In this work, we test the idea of detecting traffic regulators by learning them in a supervised way from features derived from GPS trajectories. We explore and assess different settings of the feature vector being used to train a classifier that categorizes the intersections based on traffic regulators; also, we test several experimental setups. The results show that a Random Forest classifier with oversampling and Bagging booster enabled can predict the intersection regulators with 90.4% accuracy. We discuss future research directions and recommend next steps for improving the results of this research. © 2020, The Author(s)