New Approaches for ab initio Calculations of Molecules with Strong Electron Correlation

Reliable quantum chemical methods for the description of molecules with dense-lying frontier orbitals are needed in the context of many chemical compounds and reactions. Here, we review developments that led to our newcomputational toolbo x which implements the quantum chemical density matrix renormalization group in a second-generation algorithm. We present an overview of the different components of this toolbox.Comment: 19 pages, 1 tabl

Hadronic Uncertainties in the Elastic Scattering of Supersymmetric Dark Matter

We review the uncertainties in the spin-independent and -dependent elastic scattering cross sections of supersymmetric dark matter particles on protons and neutrons. We propagate the uncertainties in quark masses and hadronic matrix elements that are related to the $\pi$-nucleon $\sigma$ term and the spin content of the nucleon. By far the largest single uncertainty is that in spin-independent scattering induced by our ignorance of the $<N | {\bar q} q | N>$ matrix elements linked to the $\pi$-nucleon $\sigma$ term, which affects the ratio of cross sections on proton and neutron targets as well as their absolute values. This uncertainty is already impacting the interpretations of experimental searches for cold dark matter. {\it We plead for an experimental campaign to determine better the $\pi$-nucleon $\sigma$ term.} Uncertainties in the spin content of the proton affect significantly, but less strongly, the calculation of rates used in indirect searches.Comment: 25 pages, 10 figures. v2: added references. To appear in PR

Implications of the Muon Anomalous Magnetic Moment for Supersymmetry

We re-examine the bounds on supersymmetric particle masses in light of the E821 data on the muon anomalous magnetic moment. We confirm, extend and supersede previous bounds. In particular we find (at one sigma) no lower limit on tan(beta) or upper limit on the chargino mass implied by the data at present, but at least 4 sparticles must be lighter than 700 to 820 GeV and at least one sparticle must be lighter than 345 to 440 GeV. However, the E821 central value bounds tan(beta) > 4.7 and the lighter chargino mass by 690 GeV. For tan(beta) < 10, the data indicates a high probability for direct discovery of SUSY at Run II or III of the Tevatron.Comment: 20 pages LaTeX, 14 figures; references adde

Extension of the Chiral Perturbation Theory Meson Lagrangian to Order P6P^6

We have derived the most general chirally invariant Lagrangian ${\cal L}_6$ for the meson sector at order $p^6$. The result provides an extension of the standard Gasser-Leutwyler Lagrangian ${\cal L}_4$ to one higher order, including as well all the odd intrinsic parity terms in the Lagrangian. The most difficult part of the derivation was developing a systematic strategy so as to get all of the independent terms and eliminate the redundant ones in an efficient way. The 'equation of motion' terms, which are redundant in the sense that they can be transformed away via field transformations, are separated out explicitly. The resulting Lagrangian has been separated into groupings of terms contributing to increasingly more complicated processes, so that one does not have to deal with the full result when calculating $p^6$ contributions to simple processes.Comment: 59 pages in LaTex, using RevTex macro, TRIUMF preprint TRI-PP-94-6

Automated detection of an insect‐induced keystone vegetation phenotype using airborne LiDAR

Ecologists, foresters and conservation practitioners need ‘biodiversity scanners’ to effectively inventory biodiversity, audit conservation progress and track changes in ecosystem function. Quantifying biological diversity using remote sensing methods remains challenging, especially for small invertebrates. However, insect aggregations can drastically alter landscapes and vegetation, and these ‘extended phenotypes’ could serve as environmental landmarks of insect presence in remotely sensed data. To test the feasibility of this approach, we studied symbiotic ants that alter the canopy shape of whistling thorn acacias (Acacia [syn. Vachellia] drepanolobium), a keystone tree species of the black cotton soils of east African savannas. We demonstrate a protocol for using light detection and ranging (LiDAR) data to collect, prepare (including a customizable tree‐segmentation algorithm) and apply a convolutional neural network‐based classification for the detection of ant‐inhabited acacia tree phenotypic variations. Applying this protocol enabled us to effectively detect intra‐specific tree phenotypic variation induced by insects. Surveying ant occupancy across 16 ha and 9680 acacia trees took 1000 work hours, whereas surveyed patterns of ant distribution were replicated by our trained classifier using only an hour‐long airborne LiDAR collection time. We suggest that large‐scale surveys of insect occupancy (including insect‐vectored disease) can be automated through a combination of airborne LiDAR and machine learning

A connectome and analysis of the adult Drosophila central brain.

The neural circuits responsible for animal behavior remain largely unknown. We summarize new methods and present the circuitry of a large fraction of the brain of the fruit fly Drosophila melanogaster. Improved methods include new procedures to prepare, image, align, segment, find synapses in, and proofread such large data sets. We define cell types, refine computational compartments, and provide an exhaustive atlas of cell examples and types, many of them novel. We provide detailed circuits consisting of neurons and their chemical synapses for most of the central brain. We make the data public and simplify access, reducing the effort needed to answer circuit questions, and provide procedures linking the neurons defined by our analysis with genetic reagents. Biologically, we examine distributions of connection strengths, neural motifs on different scales, electrical consequences of compartmentalization, and evidence that maximizing packing density is an important criterion in the evolution of the fly's brain

Modern quantum chemistry with [Open]Molcas

MOLCAS/OpenMolcas is an ab initio electronic structure program providing a large set of computational methods from Hartree–Fock and density functional theory to various implementations of multiconfigurational theory. This article provides a comprehensive overview of the main features of the code, specifically reviewing the use of the code in previously reported chemical applications as well as more recent applications including the calculation of magnetic properties from optimized density matrix renormalization group wave functions.ISSN:0021-9606ISSN:1089-769