Optimized Jastrow-Slater wave functions for ground and excited states: Application to the lowest states of ethene

A quantum Monte Carlo method is presented for determining multi-determinantal Jastrow-Slater wave functions for which the energy is stationary with respect to the simultaneous optimization of orbitals and configuration interaction coefficients. The approach is within the framework of the so-called energy fluctuation potential method which minimizes the energy in an iterative fashion based on Monte Carlo sampling and a fitting of the local energy fluctuations. The optimization of the orbitals is combined with the optimization of the configuration interaction coefficients through the use of additional single excitations to a set of external orbitals. A new set of orbitals is then obtained from the natural orbitals of this enlarged configuration interaction expansion. For excited states, the approach is extended to treat the average of several states within the same irreducible representation of the pointgroup of the molecule. The relationship of our optimization method with the stochastic reconfiguration technique by Sorella et al. is examined. Finally, the performance of our approach is illustrated with the lowest states of ethene, in particular with the difficult case of the singlet 1B_1u state.Comment: 12 pages, 2 figure

A cost function for similarity-based hierarchical clustering

The development of algorithms for hierarchical clustering has been hampered by a shortage of precise objective functions. To help address this situation, we introduce a simple cost function on hierarchies over a set of points, given pairwise similarities between those points. We show that this criterion behaves sensibly in canonical instances and that it admits a top-down construction procedure with a provably good approximation ratio

Spacelab energetic ion mass spectrometer

Basic design criteria are given for an ion mass spectrometer for use in studying magnetospheric ion populations. The proposed instrument is composed of an electrostatic analyzer followed by a magnetic spectrometer and simultaneously measures the energy per unit and mass per unit charge of the ion species. An electromagnet is used for momentum analysis to extend the operational energy range over a much wider domain than is possible with the permanent magnets used in previous flights. The energetic ion source regions, ion energization mechanisms, field line tracing, coordinated investigations, and orbit considerations are discussed and operations of the momentum analyzer and of the electrostatic energy analyzer are examined

Effects of oral, smoked, and vaporized cannabis on endocrine pathways related to appetite and metabolism: a randomized, double-blind, placebo-controlled, human laboratory study.

As perspectives on cannabis continue to shift, understanding the physiological and behavioral effects of cannabis use is of paramount importance. Previous data suggest that cannabis use influences food intake, appetite, and metabolism, yet human research in this regard remains scant. The present study investigated the effects of cannabis administration, via different routes, on peripheral concentrations of appetitive and metabolic hormones in a sample of cannabis users. This was a randomized, crossover, double-blind, placebo-controlled study. Twenty participants underwent four experimental sessions during which oral cannabis, smoked cannabis, vaporized cannabis, or placebo was administered. Active compounds contained 6.9 ± 0.95% (~50.6 mg) ∆9-tetrahydrocannabinol (THC). Repeated blood samples were obtained, and the following endocrine markers were measured: total ghrelin, acyl-ghrelin, leptin, glucagon-like peptide-1 (GLP-1), and insulin. Results showed a significant drug main effect (p = 0.001), as well as a significant drug × time-point interaction effect (p = 0.01) on insulin. The spike in blood insulin concentrations observed under the placebo condition (probably due to the intake of brownie) was blunted by cannabis administration. A significant drug main effect (p = 0.001), as well as a trend-level drug × time-point interaction effect (p = 0.08) was also detected for GLP-1, suggesting that GLP-1 concentrations were lower under cannabis, compared to the placebo condition. Finally, a significant drug main effect (p = 0.01) was found for total ghrelin, suggesting that total ghrelin concentrations during the oral cannabis session were higher than the smoked and vaporized cannabis sessions. In conclusion, cannabis administration in this study modulated blood concentrations of some appetitive and metabolic hormones, chiefly insulin, in cannabis users. Understanding the mechanisms underpinning these effects may provide additional information on the cross-talk between cannabinoids and physiological pathways related to appetite and metabolism

Pattern Reduction in Paper Cutting

A large part of the paper industry involves supplying customers with reels of specified width in specifed quantities. These 'customer reels' must be cut from a set of wider 'jumbo reels', in as economical a way as possible. The first priority is to minimize the waste, i.e. to satisfy the customer demands using as few jumbo reels as possible. This is an example of the one-dimensional cutting stock problem, which has an extensive literature. Greycon have developed cutting stock algorithms which they include in their software packages. Greycon's initial presentation to the Study Group posed several questions, which are listed below, along with (partial) answers arising from the work described in this report. (1) Given a minimum-waste solution, what is the minimum number of patterns required? It is shown in Section 2 that even when all the patterns appearing in minimum-waste solutions are known, determining the minimum number of patterns may be hard. It seems unlikely that one can guarantee to find the minimum number of patterns for large classes of realistic problems with only a few seconds on a PC available. (2) Given an n → n-1 algorithm, will it find an optimal solution to the minimum- pattern problem? There are problems for which n → n - 1 reductions are not possible although a more dramatic reduction is. (3) Is there an efficient n → n-1 algorithm? In light of Question 2, Question 3 should perhaps be rephrased as 'Is there an efficient algorithm to reduce n patterns?' However, if an algorithm guaranteed to find some reduction whenever one existed then it could be applied iteratively to minimize the number of patterns, and we have seen this cannot be done easily. (4) Are there efficient 5 → 4 and 4 → 3 algorithms? (5) Is it worthwhile seeking alternatives to greedy heuristics? In response to Questions 4 and 5, we point to the algorithm described in the report, or variants of it. Such approaches seem capable of catching many higher reductions. (6) Is there a way to find solutions with the smallest possible number of single patterns? The Study Group did not investigate methods tailored specifically to this task, but the algorithm proposed here seems to do reasonably well. It will not increase the number of singleton patterns under any circumstances, and when the number of singletons is high there will be many possible moves that tend to eliminate them. (7) Can a solution be found which reduces the number of knife changes? The algorithm will help to reduce the number of necessary knife changes because it works by bringing patterns closer together, even if this does not proceed fully to a pattern reduction. If two patterns are equal across some of the customer widths, the knives for these reels need not be changed when moving from one to the other

Assigning channels via the meet-in-the-middle approach

We study the complexity of the Channel Assignment problem. By applying the meet-in-the-middle approach we get an algorithm for the $\ell$-bounded Channel Assignment (when the edge weights are bounded by $\ell$) running in time $O^*((2\sqrt{\ell+1})^n)$. This is the first algorithm which breaks the $(O(\ell))^n$ barrier. We extend this algorithm to the counting variant, at the cost of slightly higher polynomial factor. A major open problem asks whether Channel Assignment admits a $O(c^n)$-time algorithm, for a constant $c$ independent of $\ell$. We consider a similar question for Generalized T-Coloring, a CSP problem that generalizes \CA. We show that Generalized T-Coloring does not admit a $2^{2^{o\left(\sqrt{n}\right)}} {\rm poly}(r)$-time algorithm, where $r$ is the size of the instance.Comment: SWAT 2014: 282-29

A Remark on Unified Error Exponents: Hypothesis Testing, Data Compression and Measure Concentration

Let A be finite set equipped with a probability distribution P, and let M be a “mass” function on A. A characterization is given for the most efficient way in which A n can be covered using spheres of a fixed radius. A covering is a subset C n of A n with the property that most of the elements of A n are within some fixed distance from at least one element of C n , and “most of the elements” means a set whose probability is exponentially close to one (with respect to the product distribution P n ). An efficient covering is one with small mass M n (C n ). With different choices for the geometry on A, this characterization gives various corollaries as special cases, including Marton’s error-exponents theorem in lossy data compression, Hoeffding’s optimal hypothesis testing exponents, and a new sharp converse to some measure concentration inequalities on discrete spaces

Sexual coloration and sperm performance in the Australian painted dragon lizard, Ctenophorus pictus

Theory predicts trade-offs between pre- and post-copulatory sexually selected traits. This relationship may be mediated by the degree to which males are able to monopolize access to females, as this will place an upper limit on the strength of post-copulatory selection. Furthermore, traits that aid in mate monopolization may be costly to maintain and may limit investment in post-copulatory traits, such as sperm performance. Australian painted dragons are polymorphic for the presence or absence of a yellow gular patch (\u27bibs\u27), which may aid them to monopolize access to females. Previous work has shown that there are physiological costs of carrying this bib (greater loss of body condition in the wild). Here, we show that male painted dragons use this bright yellow bib as both an inter- and intrasexual signal, and we assess whether this signal is traded off against sperm performance within the same individuals. We found no relationship between aspects of bib colour and sperm swimming velocity or percentage of motile sperm and suggest that the bib polymorphism may be maintained by complex interactions between physiological or life-history traits including other sperm or ejaculate traits and environmental influences