Quantum Monte Carlo for minimum energy structures

We present an efficient method to find minimum energy structures using energy estimates from accurate quantum Monte Carlo calculations. This method involves a stochastic process formed from the stochastic energy estimates from Monte Carlo that can be averaged to find precise structural minima while using inexpensive calculations with moderate statistical uncertainty. We demonstrate the applicability of the algorithm by minimizing the energy of the H2O-OH- complex and showing that the structural minima from quantum Monte Carlo calculations affect the qualitative behavior of the potential energy surface substantially.Comment: 7 pages, 4 figure

The Downfall of Incumbent Protection : Case Study and Implications

On January 9, 2019, the United States Court of Appeals for the Fourth Circuit struck down Virginia Code section 24.2-509— Virginia’s long-standing “Incumbent Protection Act” (or the “Act”). The Incumbent Protection Act was the only statute of its kind, and had endured criticism by grassroots commentators. Yet, the Incumbent Protection Act had long evaded scrutiny in the courtroom. Indeed, the Incumbent Protection Act’s courtroom history is labyrinthine, replete with interesting and significant commentaries on party rights, standing, and public policy preference for primaries. In fact, before its eventual demise, it had been implicated in several lawsuits bringing constitutional challenges to various Virginia election laws and had dodged one direct assault by defending on standing grounds. By the time the challenge to the Incumbent Protection Act culminated with the Fourth Circuit’s January 9, 2019 decision, litigation to dismantle it had been ongoing for almost five years between two different suits. Indeed, the Incumbent Protection Act was felled not by one, but two swings. This Article chronicles the course of the litigation that ultimately toppled the Incumbent Protection Act. Spanning two lawsuits and no fewer than seven opinions, the story of the litigation provides insight to practitioners who hope to navigate the interlocking and overlapping hierarchies of party plans, state laws, and constitutional rights. Following the summary and analysis of the litigation, this Article will assess the ramifications of the two Fourth Circuit opinions and will look ahead to issues likely of interest to future challengers to Virginia’s election laws

Genetic mapping and legume synteny of aphid resistance in African cowpea (Vigna unguiculata L. Walp.) grown in California.

The cowpea aphid Aphis craccivora Koch (CPA) is a destructive insect pest of cowpea, a staple legume crop in Sub-Saharan Africa and other semiarid warm tropics and subtropics. In California, CPA causes damage on all local cultivars from early vegetative to pod development growth stages. Sources of CPA resistance are available in African cowpea germplasm. However, their utilization in breeding is limited by the lack of information on inheritance, genomic location and marker linkage associations of the resistance determinants. In the research reported here, a recombinant inbred line (RIL) population derived from a cross between a susceptible California blackeye cultivar (CB27) and a resistant African breeding line (IT97K-556-6) was genotyped with 1,536 SNP markers. The RILs and parents were phenotyped for CPA resistance using field-based screenings during two main crop seasons in a 'hotspot' location for this pest within the primary growing region of the Central Valley of California. One minor and one major quantitative trait locus (QTL) were consistently mapped on linkage groups 1 and 7, respectively, both with favorable alleles contributed from IT97K-556-6. The major QTL appeared dominant based on a validation test in a related F2 population. SNP markers flanking each QTL were positioned in physical contigs carrying genes involved in plant defense based on synteny with related legumes. These markers could be used to introgress resistance alleles from IT97K-556-6 into susceptible local blackeye varieties by backcrossing

Impact Of Solar Irradiance Data On MPC Performance Of Multizone Buildings

Model Predictive Controllers (MPC) in supervisory level building control systems may employ solar irradiance data to make decisions, particularly for building zones with a high fraction of window area. Solar irradiance on tilted surfaces can be calculated from Global Horizontal Irradiance (GHI) by a common algorithm that includes an empirical correlation to decompose the beam and diffuse components, followed by the application of an anisotropic sky model. Control decisions based on the modeled solar data can be incorrect, particularly if offsite or satellite derived GHI data is employed. This work investigates the impact of uncertain solar estimation on MPC performance with respect to energy consumption and comfort by comparing MPC responses for a multi-zone building based on: measured local Plane of Array (POA) solar data and satellite GHI based modeled POA solar data. The case study results inform the value of information, revealing that MPC decisions based on satellite derived solar data cause comfort violations that depend strongly on the building system characteristics, such as HVAC and internal gains

Association Studies and Legume Synteny Reveal Haplotypes Determining Seed Size in Vigna unguiculata.

Highly specific seed market classes for cowpea and other grain legumes exist because grain is most commonly cooked and consumed whole. Size, shape, color, and texture are critical features of these market classes and breeders target development of cultivars for market acceptance. Resistance to biotic and abiotic stresses that are absent from elite breeding material are often introgressed through crosses to landraces or wild relatives. When crosses are made between parents with different grain quality characteristics, recovery of progeny with acceptable or enhanced grain quality is problematic. Thus genetic markers for grain quality traits can help in pyramiding genes needed for specific market classes. Allelic variation dictating the inheritance of seed size can be tagged and used to assist the selection of large seeded lines. In this work we applied 1,536-plex SNP genotyping and knowledge of legume synteny to characterize regions of the cowpea genome associated with seed size. These marker-trait associations will enable breeders to use marker-based selection approaches to increase the frequency of progeny with large seed. For 804 individuals derived from eight bi-parental populations, QTL analysis was used to identify markers linked to 10 trait determinants. In addition, the population structure of 171 samples from the USDA core collection was identified and incorporated into a genome-wide association study which supported more than half of the trait-associated regions important in the bi-parental populations. Seven of the total 10 QTLs were supported based on synteny to seed size associated regions identified in the related legume soybean. In addition to delivering markers linked to major trait determinants in the context of modern breeding, we provide an analysis of the diversity of the USDA core collection of cowpea to identify genepools, migrants, admixture, and duplicates

A major QTL corresponding to the Rk locus for resistance to root-knot nematodes in cowpea (Vigna unguiculata L. Walp.).

Key messageGenome resolution of a major QTL associated with the Rk locus in cowpea for resistance to root-knot nematodes has significance for plant breeding programs and R gene characterization. Cowpea (Vigna unguiculata L. Walp.) is a susceptible host of root-knot nematodes (Meloidogyne spp.) (RKN), major plant-parasitic pests in global agriculture. To date, breeding for host resistance in cowpea has relied on phenotypic selection which requires time-consuming and expensive controlled infection assays. To facilitate marker-based selection, we aimed to identify and map quantitative trait loci (QTL) conferring the resistance trait. One recombinant inbred line (RIL) and two F2:3 populations, each derived from a cross between a susceptible and a resistant parent, were genotyped with genome-wide single nucleotide polymorphism (SNP) markers. The populations were screened in the field for root-galling symptoms and/or under growth-chamber conditions for nematode reproduction levels using M. incognita and M. javanica biotypes. One major QTL was mapped consistently on linkage group VuLG11 of each population. By genotyping additional cowpea lines and near-isogenic lines derived from conventional backcrossing, we confirmed that the detected QTL co-localized with the genome region associated with the Rk locus for RKN resistance that has been used in conventional breeding for many decades. This chromosomal location defined with flanking markers will be a valuable target in marker-assisted breeding and for positional cloning of genes controlling RKN resistance

Does the Sverdrup critical depth model explain bloom dynamics in estuaries?

In this paper we use numerical models of coupled biological-hydrodynamic processes to search for general principles of bloom regulation in estuarine waters. We address three questions: What are the dynamics of stratification in coastal systems as influenced by variable freshwater input and tidal stirring? How does phytoplankton growth respond to these dynamics? Can the classical Sverdrup Critical Depth Model (SCDM) be used to predict the timing of bloom events in shallow coastal domains such as estuaries? We present results of simulation experiments which assume that vertical transport and net phytoplankton growth rates are horizontally homogeneous. In the present approach the temporally and spatially varying turbulent diffusivities for various stratification scenarios are calculated using a hydrodynamic code that includes the Mellor-Yamada 2.5 turbulence closure model. These diffusivities are then used in a time- and depth-dependent advection-diffusion equation, incorporating sources and sinks, for the phytoplankton biomass. Our modeling results show that, whereas persistent stratification greatly increases the probability of a bloom, semidiurnal periodic stratification does not increase the likelihood of a phytoplankton bloom over that of a constantly unstratified water column. Thus, for phytoplankton blooms, the physical regime of periodic stratification is closer to complete mixing than to persistent stratification. Furthermore, the details of persistent stratification are important: surface layer depth, thickness of the pycnocline, vertical density difference, and tidal current speed all weigh heavily in producing conditions which promote the onset of phytoplankton blooms. Our model results for shallow tidal systems do not conform to the classical concepts of stratification and blooms in deep pelagic systems. First, earlier studies (Riley, 1942, for example) suggest a monotonic increase in surface layer production as the surface layer shallows. Our model results suggest, however, a nonmonotonic relationship between phytoplankton population growth and surface layer depth, which results from a balance between several \u27\u27competing\u27\u27 processes, including the interaction of sinking with turbulent mixing and average net growth occurring within the surface layer. Second, we show that the traditional SCDM must be refined for application to energetic shallow systems or for systems in which surface layer mixing is not strong enough to counteract the sinking loss of phytoplankton. This need for refinement arises because of the leakage of phytoplankton from the surface layer by turbulent diffusion and sinking, processes not considered in the classical SCDM. Our model shows that, even for low sinking rates and small turbulent diffusivities, a significant percentage of the phytoplankton biomass produced in the surface layer can be lost by these processes

Bivalve Grazing Can Shape Phytoplankton Communities

The ability of bivalve filter feeders to limit phytoplankton biomass in shallow waters is well-documented, but the role of bivalves in shaping phytoplankton communities is not. The coupled effect of bivalve grazing at the sediment-water interface and sinking of phytoplankton cells to that bottom filtration zone could influence the relative biomass of sinking (diatoms) and non-sinking phytoplankton. Simulations with a pseudo-2D numerical model showed that benthic filter feeding can interact with sinking to alter diatom:non-diatom ratios. Cases with the smallest proportion of diatom biomass were those with the fastest sinking speeds and strongest bivalve grazing rates. Hydrodynamics modulated the coupled sinking-grazing influence on phytoplankton communities. For example, in simulations with persistent stratification, the non-sinking forms accumulated in the surface layer away from bottom grazers while the sinking forms dropped out of the surface layer toward bottom grazers. Tidal-scale stratification also influenced vertical gradients of the two groups in opposite ways. The model was applied to Suisun Bay, a low-salinity habitat of the San Francisco Bay system that was transformed by the introduction of the exotic clam Potamocorbula amurensis. Simulation results for this Bay were similar to (but more muted than) those for generic habitats, indicating that P. amurensis grazing could have caused a disproportionate loss of diatoms after its introduction. Our model simulations suggest bivalve grazing affects both phytoplankton biomass and community composition in shallow waters. We view these results as hypotheses to be tested with experiments and more complex modeling approaches

Automated Generation of User Guidance by Combining Computation and Deduction

Herewith, a fairly old concept is published for the first time and named "Lucas Interpretation". This has been implemented in a prototype, which has been proved useful in educational practice and has gained academic relevance with an emerging generation of educational mathematics assistants (EMA) based on Computer Theorem Proving (CTP). Automated Theorem Proving (ATP), i.e. deduction, is the most reliable technology used to check user input. However ATP is inherently weak in automatically generating solutions for arbitrary problems in applied mathematics. This weakness is crucial for EMAs: when ATP checks user input as incorrect and the learner gets stuck then the system should be able to suggest possible next steps. The key idea of Lucas Interpretation is to compute the steps of a calculation following a program written in a novel CTP-based programming language, i.e. computation provides the next steps. User guidance is generated by combining deduction and computation: the latter is performed by a specific language interpreter, which works like a debugger and hands over control to the learner at breakpoints, i.e. tactics generating the steps of calculation. The interpreter also builds up logical contexts providing ATP with the data required for checking user input, thus combining computation and deduction. The paper describes the concepts underlying Lucas Interpretation so that open questions can adequately be addressed, and prerequisites for further work are provided.Comment: In Proceedings THedu'11, arXiv:1202.453

Children and young adults who received tracheostomies or were initiated on long-term ventilation in PICUs

Objectives: To characterize patients who received tracheostomies for airway compromise or were initiated on long-term ventilation for chronic respiratory failure in pediatric intensive care units (PICU), and to examine variation in the incidence of initiation, patient characteristics, and modalities across sites. Design: Retrospective cross-sectional analysis. Settings: Seventy three North American PICUs that participated in the Virtual Pediatric Intensive Care Unit Performance System. Patients: PICU patients admitted between 2009 and 2011. Interventions: None. Measurements and Main Results: Among 115,437 PICU patients, 1.8% received a tracheostomy or were initiated on long-term ventilation; 1034 received a tracheostomy only, 717 were initiated on invasive ventilation (IV), and 381 were initiated on noninvasive ventilation (NIV). Ninety percent had substantial chronic conditions and comorbidities, including more than 50% with moderate or worse cerebral disability upon discharge. Seven percent were initiated after a catastrophic injury/event. Across sites, there was variation in incidence of tracheotomy and initiation of long-term ventilation, ranging 0–4.6%. There also was variation in patient characteristics, time to tracheotomy, number of extubations prior to tracheostomy, and the use of IV versus NIV. Conclusions: While the PICU incidence of initiation of tracheostomies and long-term ventilation was relatively uncommon, it suggests that thousands of children and young adults receive these interventions each year in North American PICUs. The majority of them have conditions and comorbidities that impose on-going care needs, beyond those required by artificial airways and long-term ventilation themselves