Lowering of the complexity of quantum chemistry methods by choice of representation

The complexity of the standard hierarchy of quantum chemistry methods is not invariant to the choice of representation. This work explores how the scaling of common quantum chemistry methods can be reduced using real-space, momentum-space, and time-dependent intermediate representations without introducing approximations. We find the scalings of exact Gaussian basis Hartree--Fock theory, second-order M{\o}ller-Plesset perturbation theory, and coupled cluster theory (specifically, linearized coupled cluster doubles and the distinguishable cluster approximation with doubles) to be $\mathcal{O}(N^3)$, $\mathcal{O}(N^3)$, and $\mathcal{O}(N^5)$ respectively, where $N$ denotes system size. These scalings are not asymptotic and hold over all ranges of $N$

Gaussian and plane-wave mixed density fitting for periodic systems

We introduce a mixed density fitting scheme that uses both a Gaussian and a plane-wave fitting basis to accurately evaluate electron repulsion integrals in crystalline systems. We use this scheme to enable efficient all-electron Gaussian based periodic density functional and Hartree-Fock calculations

Ocean Chlorophyll Studies From a U-2 Aircraft Platform

Chlorophyll gradient maps of large ocean areas were generated from U-2/OCS data obtained over test sites in the Pacific and the Atlantic Oceans. The delineation of oceanic features using the upward radiant intensity relies on an analysis method which presupposes that radiation backscattered from the atmosphere and the ocean surface can be properly modeled by using a measurement made at 778 nm. The calculation of atmospheric radiance was performed by using a method developed by J.V. Dave. An estimation of the chlorophyll concentration is performed by properly ratioing radiances measured at 472 and 548 nm after removing the atmospheric effects. The correlation between the remotely sensed data and the in situ surface chlorophyll measurements has been validated in two sets of data. The results show that the correlation between the in situ measured chlorophyll and the derived quantity is a negative exponential function, and the correlation coefficient was calculated to be -0.965

SeaWiFS technical report series. Volume 19: Case studies for SeaWiFS calibration and validation, part 2

This document provides brief reports, or case studies, on a number of investigations and data set development activities sponsored by the Calibration and Validation Team (CVT) within the Sea-viewing Wide Field-of-view Sensor (SeaWiFS) Project. Chapter 1 is a comparison with the atmospheric correction of Coastal Zone Color Scanner (CZCS) data using two independent radiative transfer formulations. Chapter 2 is a study on lunar reflectance at the SeaWiFS wavelengths which was useful in establishing the SeaWiFS lunar gain. Chapter 3 reports the results of the first ground-based solar calibration of the SeaWiFS instrument. The experiment was repeated in the fall of 1993 after the instrument was modified to reduce stray light; the results from the second experiment will be provided in the next case studies volume. Chapter 4 is a laboratory experiment using trap detectors which may be useful tools in the calibration round-robin program. Chapter 5 is the original data format evaluation study conducted in 1992 which outlines the technical criteria used in considering three candidate formats, the hierarchical data format (HDF), the common data format (CDF), and the network CDF (netCDF). Chapter 6 summarizes the meteorological data sets accumulated during the first three years of CZCS operation which are being used for initial testing of the operational SeaWiFS algorithms and systems and would be used during a second global processing of the CZCS data set. Chapter 7 describes how near-real time surface meteorological and total ozone data required for the atmospheric correction algorithm will be retrieved and processed. Finally, Chapter 8 is a comparison of surface wind products from various operational meteorological centers and field observations. Surface winds are used in the atmospheric correction scheme to estimate glint and foam radiances

Quantification of false positive reduction in nucleic acid purification on hemorrhagic fever DNA.

Columbia University has developed a sensitive highly multiplexed system for genetic identification of nucleic acid targets. The primary obstacle to implementing this technology is the high rate of false positives due to high levels of unbound reporters that remain within the system after hybridization. The ability to distinguish between free reporters and reporters bound to targets limits the use of this technology. We previously demonstrated a new electrokinetic method for binary separation of kb pair long DNA molecules and oligonucleotides. The purpose of this project 99864 is to take these previous demonstrations and further develop the technique and hardware for field use. Specifically, our objective was to implement separation in a heterogeneous sample (containing target DNA and background oligo), to perform the separation in a flow-based device, and to develop all of the components necessary for field testing a breadboard prototype system

60 kD Ro and nRNP A Frequently Initiate Human Lupus Autoimmunity

Systemic lupus erythematosus (SLE) is a clinically heterogeneous, humoral autoimmune disorder. The unifying feature among SLE patients is the production of large quantities of autoantibodies. Serum samples from 129 patients collected before the onset of SLE and while in the United States military were evaluated for early pre-clinical serologic events. The first available positive serum sample frequently already contained multiple autoantibody specificities (65%). However, in 34 SLE patients the earliest pre-clinical serum sample positive for any detectable common autoantibody bound only a single autoantigen, most commonly 60 kD Ro (29%), nRNP A (24%), anti-phospholipids (18%) or rheumatoid factor (15%). We identified several recurrent patterns of autoantibody onset using these pre-diagnostic samples. In the serum samples available, anti-nRNP A appeared before or simultaneously with anti-nRNP 70 K in 96% of the patients who had both autoantibodies at diagnosis. Anti-60 kD Ro antibodies appeared before or simultaneously with anti-La (98%) or anti-52 kD Ro (95%). The autoantibody response in SLE patients begins simply, often binding a single specific autoantigen years before disease onset, followed by epitope spreading to additional autoantigenic specificities that are accrued in recurring patterns

SeaWiFS Technical Report Series

This document provides five brief reports that address several quality control procedures under the auspices of the Calibration and Validation Element (CVE) within the Sea-viewing Wide Field-of-view Sensor (SeaWiFS) Project. Chapter 1 describes analyses of the 32 sensor engineering telemetry streams. Anomalies in any of the values may impact sensor performance in direct or indirect ways. The analyses are primarily examinations of parameter time series combined with statistical methods such as auto- and cross-correlation functions. Chapter 2 describes how the various onboard (solar and lunar) and vicarious (in situ) calibration data will be analyzed to quantify sensor degradation, if present. The analyses also include methods for detecting the influence of charged particles on sensor performance such as might be expected in the South Atlantic Anomaly (SAA). Chapter 3 discusses the quality control of the ancillary environmental data that are routinely received from other agencies or projects which are used in the atmospheric correction algorithm (total ozone, surface wind velocity, and surface pressure; surface relative humidity is also obtained, but is not used in the initial operational algorithm). Chapter 4 explains the procedures for screening level-, level-2, and level-3 products. These quality control operations incorporate both automated and interactive procedures which check for file format errors (all levels), navigation offsets (level-1), mask and flag performance (level-2), and product anomalies (all levels). Finally, Chapter 5 discusses the match-up data set development for comparing SeaWiFS level-2 derived products with in situ observations, as well as the subsequent outlier analyses that will be used for evaluating error sources

SeaWiFS technical report series. Volume 13: Case studies for SeaWiFS calibration and validation, part 1

Although the Sea-viewing Wide Field-of-view Sensor (SeaWiFS) Calibration and Validation Program relies on the scientific community for the collection of bio-optical and atmospheric correction data as well as for algorithm development, it does have the responsibility for evaluating and comparing the algorithms and for ensuring that the algorithms are properly implemented within the SeaWiFS Data Processing System. This report consists of a series of sensitivity and algorithm (bio-optical, atmospheric correction, and quality control) studies based on Coastal Zone Color Scanner (CZCS) and historical ancillary data undertaken to assist in the development of SeaWiFS specific applications needed for the proper execution of that responsibility. The topics presented are as follows: (1) CZCS bio-optical algorithm comparison, (2) SeaWiFS ozone data analysis study, (3) SeaWiFS pressure and oxygen absorption study, (4) pixel-by-pixel pressure and ozone correction study for ocean color imagery, (5) CZCS overlapping scenes study, (6) a comparison of CZCS and in situ pigment concentrations in the Southern Ocean, (7) the generation of ancillary data climatologies, (8) CZCS sensor ringing mask comparison, and (9) sun glint flag sensitivity study

Bending the curve of global freshwater biodiversity loss: an emergency recovery plan

Despite their limited spatial extent, freshwater ecosystems host remarkable biodiversity, including one-third of all vertebrate species. This biodiversity is declining dramatically: Globally, wetlands are vanishing three times faster than forests, and freshwater vertebrate populations have fallen more than twice as steeply as terrestrial or marine populations. Threats to freshwater biodiversity are well documented but coordinated action to reverse the decline is lacking. We present an Emergency Recovery Plan to bend the curve of freshwater biodiversity loss. Priority actions include accelerating implementation of environmental flows; improving water quality; protecting and restoring critical habitats; managing the exploitation of freshwater ecosystem resources, especially species and riverine aggregates; preventing and controlling nonnative species invasions; and safeguarding and restoring river connectivity. We recommend adjustments to targets and indicators for the Convention on Biological Diversity and the Sustainable Development Goals and roles for national and international state and nonstate actors