Atomic spectral-product representations of molecular electronic structure: metric matrices and atomic-product composition of molecular eigenfunctions

Recent progress is reported in development of ab initio computational methods for the electronic structures of molecules employing the many-electron eigenstates of constituent atoms in spectral-product forms. The approach provides a universal atomic-product description of the electronic structure of matter as an alternative to more commonly employed valence-bond- or molecular-orbital-based representations. The Hamiltonian matrix in this representation is seen to comprise a sum over atomic energies and a pairwise sum over Coulombic interaction terms that depend only on the separations of the individual atomic pairs. Overall electron antisymmetry can be enforced by unitary transformation when appropriate, rather than as a possibly encumbering or unnecessary global constraint. The matrix representative of the antisymmetrizer in the spectral-product basis, which is equivalent to the metric matrix of the corresponding explicitly antisymmetric basis, provides the required transformation to antisymmetric or linearly independent states after Hamiltonian evaluation. Particular attention is focused in the present report on properties of the metric matrix and on the atomic-product compositions of molecular eigenstates as described in the spectral-product representations. Illustrative calculations are reported for simple but prototypically important diatomic (H_2, CH) and triatomic (H_3, CH_2) molecules employing algorithms and computer codes devised recently for this purpose. This particular implementation of the approach combines Slater-orbital-based one- and two-electron integral evaluations, valence-bond constructions of standard tableau functions and matrices, and transformations to atomic eigenstate-product representations. The calculated metric matrices and corresponding potential energy surfaces obtained in this way elucidate a number of aspects of the spectral-product development, including the nature of closure in the representation, the general redundancy or linear dependence of its explicitly antisymmetrized form, the convergence of the apparently disparate atomic-product and explicitly antisymmetrized atomic-product forms to a common invariant subspace, and the nature of a chemical bonding descriptor provided by the atomic-product compositions of molecular eigenstates. Concluding remarks indicate additional studies in progress and the prognosis for performing atomic spectral-product calculations more generally and efficiently

Overcoming supply disruptions during pandemics by utilizing found hardware for open source gentle ventilation

This article details the design of an open source emergency gentle ventilator (gentle-vent) framework that can be used in periods of scarcity. Although it is not a medical device, the system utilizes a wide range of commonly-available components that are combined using basic electronics skills to achieve the desired performance. The main function of the gentle-vent is to generate a calibrated pressure wave at the pump to provide support to the patient\u27s breathing. Each gentle-vent permutation was tested using a DIY manometer as it would be utilized in the field in low-resource settings and validated with an open source VentMon. The most rudimentary implementation costs less than $40

Knowledge Engineering Experimentation Management System for Collaboration

The article of record as published may be located at http://dx.doi.org/10.1007/978-90-481-3658-2_100This paper presents a methodology and system for the analysis of complex experiments currently utilized by the Department of Defense. Assessed are effectiveness and efficiency of systems interactions and affected intra- and interorganizational processes. Methodology is derived from an operational experimentation analytics and management system designed to assess next-generation military e-services and infrastructure. A focus is the expansion of systems methodology beyond traditional transaction-oriented exchanges to include management layers for complex inter-organizational processes and mechanisms to accommodate sensitive company operations

Theory and applications of an atoms in molecules approach to the Xα -SCF method

We have studied the Xα -SCF problem with an atoms in molecules approach. LCAO-molecular orbitals are used and the molecular charge and exchange densities are built up from atomic contributions. We have applied our method to CH3F with subsequent comparison to ab initio calculations. The Xα -SCF dipole moment of CH3F is 1.76 D compared with an experimental value of 1.79 D. We also give calculations of TCNQ and TTF with comparisons to recent Xα calculations using the overlapping sphere modification of a muffin-tin potential. Quadrupole moments for TCNQ and TTF have also been determined. The Journal of Chemical Physics is copyrighted by The American Institute of Physics

Distributed Maritime Logistics for Theater Undersea Warfare

NPS NRP Executive SummaryThe undersea warfare community owns, and will continue to acquire, platforms and capabilities beyond those of the previous submarine community. Given the dwindling of surface resupply capabilities and the advances in communications/denial of communications/distributed lethality, over the decades since the last mature submarine resupply capability existed, how, in future fights, will the undersea warfare community be resupplied, and how will they assist in resupplying other members of the joint theater force? Investigation of how to perform logistics resupply for a small, distributed, agile undersea force in Phase 0-2 environments including how the undersea warfare community will both benefit from, and contribute to, this effort.Naval Undersea Warfighting Development Center (UWDC)U.S. Fleet Forces Command (USFF)This research is supported by funding from the Naval Postgraduate School, Naval Research Program (PE 0605853N/2098). https://nps.edu/nrpChief of Naval Operations (CNO)Approved for public release. Distribution is unlimited.

Seabed Warfare and Target Folder Processes (Continuation)

NPS NRP Project PosterProcesses used to collect, process, exploit, and disseminate certain data gathered in undersea environments, specifically intended to support target development, currently do not align with existing joint warfighting authorities, decision-making matrices, information-sharing alliances, vernacular, metrics, data systems, or data formats. Multiple other required future decisions about how best to translate seabed warfare into the joint arena rest on this foundational issue. This study intends to determine how best to physically transmit, archive, manipulate, and reference certain types of intelligence, surveillance, and reconnaissance data. The resulting tasking, processing, collections, exploitation, and dissemination (TCPED) chain must exist in such a way that will enable the data to be equally usable as, and comparable to, other ISR data types that already conform to mature sets of processes recognized across all the Department of Defense, the national Intelligence Community, and many foreign military partners. Project team members envision that this will be a multi-year process, with the first year focusing on comparing and contrasting two types of existing processes. This second year will employ Monterey Phoenix computer simulation capabilities for best fit of information, organization and processes.Naval Undersea Warfighting Development Center (UWDC)U.S. Fleet Forces Command (USFF)This research is supported by funding from the Naval Postgraduate School, Naval Research Program (PE 0605853N/2098). https://nps.edu/nrpChief of Naval Operations (CNO)Approved for public release. Distribution is unlimited.

USV and UAV Teaming for ISR-T Capability

NPS NRP Executive SummaryDistributed Maritime Operations (DMO) requires surveillance and targeting information on enemy warships at a great distance. Current DMO CONEMPS/CONOPS and Navy Strategy on Medium/Large USV operations need to apply to USV/UAV teaming in ISR-T capabilities. In a satellite denied environment, UAVs may be launched from USVs to provide an ISR-T capability, possibly a UAV small enough to fit on an MUSV, with a 200 nm range/24-hour airborne capability. We expect to find how potential C3 concepts for employment and utilization apply to the UOC and what current commercial, defense & government UAV options are available for ISR-T, to include recovery and refueling aboard the USV or recovering at a shore site. Our findings will be able to lead to recommendations in leading to using USV/UAV teaming in the ISR-T arena.Commander, Naval Surface Forces (CNSF)U.S. Fleet Forces Command (USFF)This research is supported by funding from the Naval Postgraduate School, Naval Research Program (PE 0605853N/2098). https://nps.edu/nrpChief of Naval Operations (CNO)Approved for public release. Distribution is unlimited.

Distributed Maritime Logistics for Theater Undersea Warfare

NPS NRP Project PosterThe undersea warfare community owns, and will continue to acquire, platforms and capabilities beyond those of the previous submarine community. Given the dwindling of surface resupply capabilities and the advances in communications/denial of communications/distributed lethality, over the decades since the last mature submarine resupply capability existed, how, in future fights, will the undersea warfare community be resupplied, and how will they assist in resupplying other members of the joint theater force? Investigation of how to perform logistics resupply for a small, distributed, agile undersea force in Phase 0-2 environments including how the undersea warfare community will both benefit from, and contribute to, this effort.Naval Undersea Warfighting Development Center (UWDC)U.S. Fleet Forces Command (USFF)This research is supported by funding from the Naval Postgraduate School, Naval Research Program (PE 0605853N/2098). https://nps.edu/nrpChief of Naval Operations (CNO)Approved for public release. Distribution is unlimited.

Seabed Warfare and Target Folder Processes (Continuation)

NPS NRP Executive SummaryProcesses used to collect, process, exploit, and disseminate certain data gathered in undersea environments, specifically intended to support target development, currently do not align with existing joint warfighting authorities, decision-making matrices, information-sharing alliances, vernacular, metrics, data systems, or data formats. Multiple other required future decisions about how best to translate seabed warfare into the joint arena rest on this foundational issue. This study intends to determine how best to physically transmit, archive, manipulate, and reference certain types of intelligence, surveillance, and reconnaissance data. The resulting tasking, processing, collections, exploitation, and dissemination (TCPED) chain must exist in such a way that will enable the data to be equally usable as, and comparable to, other ISR data types that already conform to mature sets of processes recognized across all the Department of Defense, the national Intelligence Community, and many foreign military partners. Project team members envision that this will be a multi-year process, with the first year focusing on comparing and contrasting two types of existing processes. This second year will employ Monterey Phoenix computer simulation capabilities for best fit of information, organization and processes.Naval Undersea Warfighting Development Center (UWDC)U.S. Fleet Forces Command (USFF)This research is supported by funding from the Naval Postgraduate School, Naval Research Program (PE 0605853N/2098). https://nps.edu/nrpChief of Naval Operations (CNO)Approved for public release. Distribution is unlimited.