Transition metal oxides using quantum Monte Carlo

The transition metal-oxygen bond appears prominently throughout chemistry and solid-state physics. Many materials, from biomolecules to ferroelectrics to the components of supernova remnants contain this bond in some form. Many of these materials' properties strongly depend on fine details of the TM-O bond and intricate correlation effects, which make accurate calculations of their properties very challenging. We present quantum Monte Carlo, an explicitly correlated class of methods, to improve the accuracy of electronic structure calculations over more traditional methods like density functional theory. We find that unlike s-p type bonding, the amount of hybridization of the d-p bond in TM-O materials is strongly dependant on electronic correlation.Comment: 20 pages, 4 figures, to appear as a topical review in J. Physics: Condensed Matte

The NWRA Classification Infrastructure: Description and Extension to the Discriminant Analysis Flare Forecasting System (DAFFS)

A classification infrastructure built upon Discriminant Analysis has been developed at NorthWest Research Associates for examining the statistical differences between samples of two known populations. Originating to examine the physical differences between flare-quiet and flare-imminent solar active regions, we describe herein some details of the infrastructure including: parametrization of large datasets, schemes for handling "null" and "bad" data in multi-parameter analysis, application of non-parametric multi-dimensional Discriminant Analysis, an extension through Bayes' theorem to probabilistic classification, and methods invoked for evaluating classifier success. The classifier infrastructure is applicable to a wide range of scientific questions in solar physics. We demonstrate its application to the question of distinguishing flare-imminent from flare-quiet solar active regions, updating results from the original publications that were based on different data and much smaller sample sizes. Finally, as a demonstration of "Research to Operations" efforts in the space-weather forecasting context, we present the Discriminant Analysis Flare Forecasting System (DAFFS), a near-real-time operationally-running solar flare forecasting tool that was developed from the research-directed infrastructure.Comment: J. Space Weather Space Climate: Accepted / in press; access supplementary materials through journal; some figures are less than full resolution for arXi

Exploring the nucleon structure through GPDs and TDAs in hard exclusive processes

Generalized Parton Distributions (GPDs) offer a new way to access the quark and gluon nucleon structure. We review recent progress in this domain, emphasizing the need to supplement the experimental study of deeply virtual Compton scattering by its crossed version, timelike Compton scattering. We also describe the extension of the GPD concept to three quark operators and the relevance of their nucleon to meson matrix elements, namely the transition distribution amplitudes (TDAs) which factorize in backward meson electroproduction and related processes. We discuss the main properties of the TDAs. \Comment: 8 pages; to be published in the proceedings of the conference "PHOTON 2011, International Conference on the Structure and the Interactions of the Photon ", Spa, Belgium, 22-27 Mai 201

Cosmic-ray induced background intercomparison with actively shielded HPGe detectors at underground locations

The main background above 3\,MeV for in-beam nuclear astrophysics studies with $\gamma$-ray detectors is caused by cosmic-ray induced secondaries. The two commonly used suppression methods, active and passive shielding, against this kind of background were formerly considered only as alternatives in nuclear astrophysics experiments. In this work the study of the effects of active shielding against cosmic-ray induced events at a medium deep location is performed. Background spectra were recorded with two actively shielded HPGe detectors. The experiment was located at 148\,m below the surface of the Earth in the Reiche Zeche mine in Freiberg, Germany. The results are compared to data with the same detectors at the Earth's surface, and at depths of 45\,m and 1400\,m, respectively.Comment: Minor errors corrected; final versio

New results in exclusive hard reactions

Generalized Parton Distributions offer a new way to access the quark and gluon nucleon structure. We review recent progress in this domain, emphasizing the need to supplement the experimental study of DVCS by its crossed version, timelike Compton scattering (TCS), where data at high energy should appear thanks to the study of ultraperipheral collisions at the LHC. This will open the access to very low skewness quark and gluon GPDs. Our leading order estimates show that the factorization scale dependence of the amplitudes is quite high. This fact demands the understanding of higher order contributions with the hope that they will stabilize this scale dependence. The magnitudes of the NLO coefficient functions are not small and neither is the difference of the coefficient functions appearing respectively in the DVCS and TCS amplitudes. The conclusion is that extracting the universal GPDs from both TCS and DVCS reactions requires much care. We also describe the extension of the GPD concept to three quark operators and the relevance of their nucleon to meson matrix elements, namely the transition distribution amplitudes (TDAs) which factorize in hard exclusive pion electroproduction off a nucleon in the backward region and baryon-antibaryon annihilation into a pion and a lepton pair. We discuss the main properties of the TDAs.Comment: 4 pages, to be published in the proceedings of the 2011 Europhysics Conference on High Energy Physics-HEP 2011, July 21-27, 2011, Grenoble, Rhone-Alpes, Franc

Quantum Analogue Computing

We briefly review what a quantum computer is, what it promises to do for us, and why it is so hard to build one. Among the first applications anticipated to bear fruit is quantum simulation of quantum systems. While most quantum computation is an extension of classical digital computation, quantum simulation differs fundamentally in how the data is encoded in the quantum computer. To perform a quantum simulation, the Hilbert space of the system to be simulated is mapped directly onto the Hilbert space of the (logical) qubits in the quantum computer. This type of direct correspondence is how data is encoded in a classical analogue computer. There is no binary encoding, and increasing precision becomes exponentially costly: an extra bit of precision doubles the size of the computer. This has important consequences for both the precision and error correction requirements of quantum simulation, and significant open questions remain about its practicality. It also means that the quantum version of analogue computers, continuous variable quantum computers (CVQC) becomes an equally efficient architecture for quantum simulation. Lessons from past use of classical analogue computers can help us to build better quantum simulators in future.Comment: 10 pages, to appear in the Visions 2010 issue of Phil. Trans. Roy. Soc.