Modern Approaches to Exact Diagonalization and Selected Configuration Interaction with the Adaptive Sampling CI Method.

Recent advances in selected configuration interaction methods have made them competitive with the most accurate techniques available and, hence, creating an increasingly powerful tool for solving quantum Hamiltonians. In this work, we build on recent advances from the adaptive sampling configuration interaction (ASCI) algorithm. We show that a useful paradigm for generating efficient selected CI/exact diagonalization algorithms is driven by fast sorting algorithms, much in the same way iterative diagonalization is based on the paradigm of matrix vector multiplication. We present several new algorithms for all parts of performing a selected CI, which includes new ASCI search, dynamic bit masking, fast orbital rotations, fast diagonal matrix elements, and residue arrays. The ASCI search algorithm can be used in several different modes, which includes an integral driven search and a coefficient driven search. The algorithms presented here are fast and scalable, and we find that because they are built on fast sorting algorithms they are more efficient than all other approaches we considered. After introducing these techniques, we present ASCI results applied to a large range of systems and basis sets to demonstrate the types of simulations that can be practically treated at the full-CI level with modern methods and hardware, presenting double- and triple-ζ benchmark data for the G1 data set. The largest of these calculations is Si2H6 which is a simulation of 34 electrons in 152 orbitals. We also present some preliminary results for fast deterministic perturbation theory simulations that use hash functions to maintain high efficiency for treating large basis sets

Accuracy analysis of TDRSS demand forecasts

This paper reviews Space Network (SN) demand forecasting experience over the past 16 years and describes methods used in the forecasts. The paper focuses on the Single Access (SA) service, the most sought-after resource in the Space Network. Of the ten years of actual demand data available, only the last five years (1989 to 1993) were considered predictive due to the extensive impact of the Challenger accident of 1986. NASA's Space Network provides tracking and communications services to user spacecraft such as the Shuttle and the Hubble Space Telescope. Forecasting the customer requirements is essential to planning network resources and to establishing service commitments to future customers. The lead time to procure Tracking and Data Relay Satellites (TDRS's) requires demand forecasts ten years in the future a planning horizon beyond the funding commitments for missions to be supported. The long range forecasts are shown to have had a bias toward underestimation in the 1991 -1992 period. The trend of underestimation can be expected to be replaced by overestimation for a number of years starting with 1998. At that time demand from new missions slated for launch will be larger than the demand from ongoing missions, making the potential for delay the dominant factor. If the new missions appear as scheduled, the forecasts are likely to be moderately underestimated. The SN commitment to meet the negotiated customer's requirements calls for conservatism in the forecasting. Modification of the forecasting procedure to account for a delay bias is, therefore, not advised. Fine tuning the mission model to more accurately reflect the current actual demand is recommended as it may marginally improve the first year forecasting

Cold collisions of OH and Rb. I: the free collision

We have calculated elastic and state-resolved inelastic cross sections for cold and ultracold collisions in the Rb($^1 S$) + OH($^2 \Pi_{3/2}$) system, including fine-structure and hyperfine effects. We have developed a new set of five potential energy surfaces for Rb-OH($^2 \Pi$) from high-level {\em ab initio} electronic structure calculations, which exhibit conical intersections between covalent and ion-pair states. The surfaces are transformed to a quasidiabatic representation. The collision problem is expanded in a set of channels suitable for handling the system in the presence of electric and/or magnetic fields, although we consider the zero-field limit in this work. Because of the large number of scattering channels involved, we propose and make use of suitable approximations. To account for the hyperfine structure of both collision partners in the short-range region we develop a frame-transformation procedure which includes most of the hyperfine Hamiltonian. Scattering cross sections on the order of $10^{-13}$ cm$^2$ are predicted for temperatures typical of Stark decelerators. We also conclude that spin orientation of the partners is completely disrupted during the collision. Implications for both sympathetic cooling of OH molecules in an environment of ultracold Rb atoms and experimental observability of the collisions are discussed.Comment: 20 pages, 16 figure

Restoration of rotational invariance of bound states on the light front

We study bound states in a model with scalar nucleons interacting via an exchanged scalar meson using the Hamiltonian formalism on the light front. In this approach manifest rotational invariance is broken when the Fock space is truncated. By considering an effective Hamiltonian that takes into account two meson exchanges, we find that this breaking of rotational invariance is decreased from that which occurs when only one meson exchange is included. The best improvement occurs when the states are weakly bound.Comment: 20 pages, 6 figures, uses feynMF; changed typos, clarified use of angular momentu

Validation of a Metallomics Analysis of Placenta Tissue by Inductively-Coupled Plasma Mass Spectrometry

Trace elements can play an important role in maternal health and fetal development, and deficiencies in some essential minerals including zinc and copper have been correlated in some individuals to the development of birth defects and adverse health outcomes later in life. The exact etiology of conditions like preeclampsia and the effects of fetal exposure to toxic metals has not been determined, making the assessment of trace element levels crucial to the elucidation of the causes of conditions like preeclampsia. Previous studies analyzing serum and placenta tissue have produced conflicting findings, suggesting the need for a robust, validated sample preparation and analysis method for the determination of trace elements in placenta. In this report, an acid digestion method and analysis by ICP-MS for a broad metallomics/mineralomics panel of trace elements is developed and validated over three experimental days for inter- and intraday precision and accuracy, linear range, matrix impact, and dilution verification. Spike recovery experiments were performed for the essential elements chromium (Cr), iron (Fe), cobalt (Co), nickel (Ni), copper (Cu), and zinc (Zn), and the toxic elements arsenic (As), cadmium (Cd), and lead (Pb) at levels equal to and in excess of native concentrations in control placenta tissue. The validated method will be essential for the development of scientific studies of maternal health and toxic metal exposure effects in childhood

Pure point diffraction and cut and project schemes for measures: The smooth case

We present cut and project formalism based on measures and continuous weight functions of sufficiently fast decay. The emerging measures are strongly almost periodic. The corresponding dynamical systems are compact groups and homomorphic images of the underlying torus. In particular, they are strictly ergodic with pure point spectrum and continuous eigenfunctions. Their diffraction can be calculated explicitly. Our results cover and extend corresponding earlier results on dense Dirac combs and continuous weight functions with compact support. They also mark a clear difference in terms of factor maps between the case of continuous and non-continuous weight functions.Comment: 30 page