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Search indexed NASA NTRS and DOE OSTI research on propulsion, heat transfer, battery materials and energy systems. Follow report and document links to the original sources.

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At least 811 records · Page 45
All sourcesNASA NTRSDOE OSTI
DOE OSTI2014

First order nonadiabatic coupling matrix elements between excited states: Implementation and application at the TD-DFT and pp-TDA levels

The recently proposed rigorous yet abstract theory of first order nonadiabatic coupling matrix elements (fo-NACME) between electronically excited states [Z. Li and W. Liu, J. Chem. Phys. 141, 014110 (2014)] is specified in detail for two widely used models: The time-dependent density functional theory and the particle-particle Tamm-Dancoff approximation. The actual implementation employs a Lagrangian formalism with atomic-orbital based direct algorithms, which makes the computation of fo-NACME very similar to that of excited-state gradients. Although the methods have great potential in investigating internal conversions and nonadiabatic dynamics between excited states of large molecules, only prototypical systems as a first pilot application are considered here to illustrate some conceptual aspects.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2015

On implementation of EM-type algorithms in the stochastic models for a matrix computing on GPU

The paper discusses the main ideas of an implementation of EM-type algorithms for computing on the graphics processors and the application for the probabilistic models based on the Cox processes. An example of the GPU’s adapted MATLAB source code for the finite normal mixtures with the expectation-maximization matrix formulas is given. The testing of computational efficiency for GPU vs CPU is illustrated for the different sample sizes.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2015

Review of disaster management implementation for the community safety in the vicinity of oil and gas field

Sukowati site which is operated by Production Sharing Contract (PSC) Joint Operating Body Pertamina Petrochina East Java (JOB P-PEJ) located at Bojonegoro regency East Java Province. This site is close to densely populated settlements with approximately 6,010 people within a radius less than 600 m. The fluid produced have a dangerous potential to the above mention community, due to accompanying of hydrogen sulphide gas (H2S) with a concentration about 0.6% – 2% from the total gas produced. In 2006, there was incident of gas leak from drilling development well of Sukowati # 5. The incident made the surrounding community panic due to lack of preparedness and awareness. Learning from the incident, the company together with the government and local communities initiated to make improvements through the disaster management system approach. The efforts are carried out in accordance with the 4 (four) periods in a continuous cycle consist of (1) mitigation; (2) preparation; (3) response and (4) recovery. Emergency response drills conducted regularly at least once a year, its main purpose is to find out the results of the implementation of the existing disaster management. The results of the drills showed an increase in public awareness and responsiveness to emergency situations caused by the operational failures of oil and gas exploration and production activities near their settlement.

54 ENVIRONMENTAL SCIENCES↗
DOE OSTI2015

PIGE technique implementation at ININ

In this work, we present a general overview about the implementation at ININ of a Particle Induced Gamma Emission (PIGE) analysis technique, based on the bombardment of samples by protons and deuterons at different energies within our tandem accelerator facility. As it is well known, this technique is based on the detection of γ-rays emitted by nuclei in a target following a charged particle irradiation. The main feature of this technique, apart from being non-destructive and low time consuming, is that it allows a multi-elemental analysis of a sample, permitting an isotopic identification of many nuclides. Advances and some preliminary results are presented.

73 NUCLEAR PHYSICS AND RADIATION PHYSICS↗
DOE OSTI2015

Experimental implementation of phase locking in a nonlinear interferometer

Based upon two cascade four-wave mixing processes in two identical hot rubidium vapor cells, a nonlinear interferometer has been experimentally realized [Jing et al., Appl. Phys. Lett. 99, 011110 (2011); Hudelist et al., Nat. Commun. 5, 3049 (2014)]. It has a higher degree of phase sensitivity than a traditional linear interferometer and has many potential applications in quantum metrology. Phase locking of the nonlinear interferometer is needed before it can find its way into applications. In this letter, we investigate the experimental implementation of phase locking of the relative phase between the three beams at different frequencies involved in such a nonlinear interferometer. We have utilized two different methods, namely, beat note locking and coherent modulation locking. We find that coherent modulation locking can achieve much better phase stability than beat note locking in our system. Our results pave the way for real applications of a nonlinear interferometer in precision measurement and quantum manipulation, for example, phase control in phase-sensitive N-wave mixing process, N-port nonlinear interferometer and quantum-enhanced real-time phase tracking.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2015

Implementation and benchmark of a long-range corrected functional in the density functional based tight-binding method

Bridging the gap between first principles methods and empirical schemes, the density functional based tight-binding method (DFTB) has become a versatile tool in predictive atomistic simulations over the past years. One of the major restrictions of this method is the limitation to local or gradient corrected exchange-correlation functionals. This excludes the important class of hybrid or long-range corrected functionals, which are advantageous in thermochemistry, as well as in the computation of vibrational, photoelectron, and optical spectra. The present work provides a detailed account of the implementation of DFTB for a long-range corrected functional in generalized Kohn-Sham theory. We apply the method to a set of organic molecules and compare ionization potentials and electron affinities with the original DFTB method and higher level theory. The new scheme cures the significant overpolarization in electric fields found for local DFTB, which parallels the functional dependence in first principles density functional theory (DFT). At the same time, the computational savings with respect to full DFT calculations are not compromised as evidenced by numerical benchmark data.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2015

Ab initio implementation of quantum trajectory mean-field approach and dynamical simulation of the N{sub 2}CO photodissociation

In this work, the recently introduced quantum trajectory mean-field (QTMF) approach is implemented and employed to explore photodissociation dynamics of diazirinone (N{sub 2}CO), which are based on the high-level ab initio calculation. For comparison, the photodissociation process has been simulated as well with the fewest-switches surface hopping (FSSH) and the ab initio multiple spawning (AIMS) methods. Overall, the dynamical behavior predicted by the three methods is consistent. The N{sub 2}CO photodissociation at λ > 335 nm is an ultrafast process and the two C—N bonds are broken in a stepwise way, giving birth to CO and N{sub 2} as the final products in the ground state. Meanwhile, some noticeable differences were found in the QTMF, FSSH, and AIMS simulated time constants for fission of the C—N bonds, excited-state lifetime, and nonadiabatic transition ratios in different intersection regions. These have been discussed in detail. The present study provides a clear evidence that direct ab initio QTMF approach is one of the reliable tools for simulating nonadiabatic dynamics processes.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2015

Sparse linear systems: Theory of decomposition, methods, technology, applications and implementation in Wolfram Mathematica

In this paper we propose the theory of decomposition, methods, technologies, applications and implementation in Wol-fram Mathematica for the constructing the solutions of the sparse linear systems. One of the applications is the Sensor Location Problem for the symmetric graph in the case when split ratios of some arc flows can be zeros. The objective of that application is to minimize the number of sensors that are assigned to the nodes. We obtain a sparse system of linear algebraic equations and research its matrix rank. Sparse systems of these types appear in generalized network flow programming problems in the form of restrictions and can be characterized as systems with a large sparse sub-matrix representing the embedded network structure.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2016

Implementation of IMRT and VMAT using Delta4 phantom and portal dosimetry as dosimetry verification tools

In this study we analyzed and compared the dose distribution of different IMRT and VMAT plans with the intent to provide pre-treatment quality assurance using two different tools. Materials/Methods: We have used the electronic portal imaging device EPID after calibration to dose and correction for the background offset signal and also the Delta4 phantom after en evaluation of angular sensitivity. The Delta4 phantom has a two-dimensional array with ionization chambers. We analyzed three plans for each anatomical site calculated by Eclipse treatment planning system. The measurements were analyzed using γ-evaluation method with passing criteria 3% absolute dose and 3 mm distance to agreement (DTA). For all the plans the range of score has been from 97% to 99% for gantry fixed at 0° while for rotational planes there was a slightly decreased pass rates and above 95%. Point measurement with a ionization chamber were done in additional to see the accuracy of portal dosimetry and to evaluate the Delta4 device to various dose rates. Conclusions: Both Delt4 and Portal dosimetry shows good results between the measured and calculated doses. While Delta4 is more accurate in measurements EPID is more time efficient. We have decided to use both methods in the first steps of IMRT and VMAT implementation and later on to decide which of the tools to use depending on the complexity of plans, how much accurate we want to be and the time we have on the machine.

62 RADIOLOGY AND NUCLEAR MEDICINE↗
DOE OSTI2011

CRASH: A BLOCK-ADAPTIVE-MESH CODE FOR RADIATIVE SHOCK HYDRODYNAMICS-IMPLEMENTATION AND VERIFICATION

We describe the Center for Radiative Shock Hydrodynamics (CRASH) code, a block-adaptive-mesh code for multi-material radiation hydrodynamics. The implementation solves the radiation diffusion model with a gray or multi-group method and uses a flux-limited diffusion approximation to recover the free-streaming limit. Electrons and ions are allowed to have different temperatures and we include flux-limited electron heat conduction. The radiation hydrodynamic equations are solved in the Eulerian frame by means of a conservative finite-volume discretization in either one-, two-, or three-dimensional slab geometry or in two-dimensional cylindrical symmetry. An operator-split method is used to solve these equations in three substeps: (1) an explicit step of a shock-capturing hydrodynamic solver; (2) a linear advection of the radiation in frequency-logarithm space; and (3) an implicit solution of the stiff radiation diffusion, heat conduction, and energy exchange. We present a suite of verification test problems to demonstrate the accuracy and performance of the algorithms. The applications are for astrophysics and laboratory astrophysics. The CRASH code is an extension of the Block-Adaptive Tree Solarwind Roe Upwind Scheme (BATS-R-US) code with a new radiation transfer and heat conduction library and equation-of-state and multi-group opacity solvers. Both CRASH and BATS-R-US are part of the publicly available Space Weather Modeling Framework.

79 ASTRONOMY AND ASTROPHYSICS↗
DOE OSTI2011

IMPLEMENTATION OF THE GRADUATED CYLINDRICAL SHELL MODEL FOR THE THREE-DIMENSIONAL RECONSTRUCTION OF CORONAL MASS EJECTIONS

The graduated cylindrical shell (GCS) model developed by Thernisien et al. has been used with the goal of studying the three-dimensional morphology, position, and kinematics of coronal mass ejections observed by coronagraphs. These studies focused more on the results rather than the details of the model itself. As more researchers begin to use the model, it becomes necessary to provide a deeper discussion on how it is derived, which is the purpose of this paper. The model is built using the following features and constraints: (1) the legs are conical, (2) the front is pseudo-circular, (3) the cross section is circular, and (4) it expands in a self-similar way. We derive the equation of the model from these constraints. We also show that the ice-cream cone model is a limit of the GCS when the two legs overlap completely. Finally, we provide formulae for the calculation of various geometrical dimensions, such as angular width and aspect ratio, as well as the pseudo-code that is used for its computer implementation.

79 ASTRONOMY AND ASTROPHYSICS↗
DOE OSTI2010

Photonic implementation for the topological cluster-state quantum computer

An implementation of the topological cluster-state quantum computer is suggested, in which the basic elements are linear optics, measurements, and a two-dimensional array of quantum dots. This overcomes the need for nonlinear devices to create a lattice of entangled photons. Whereas the thresholds found for computational errors are quite satisfactory (above 10{sup -3}), the estimates of the minimum efficiencies needed for the detectors and quantum dots are beyond current technology's reach. This is because we rely heavily on probabilistic entangling gates, which introduces loss into the scheme irrespective of detector and quantum-dot efficiencies.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2010

Implementation of a multiqubit quantum phase gate in a neutral atomic ensemble via the asymmetric Rydberg blockade

We report a scheme for implementing a multiqubit quantum phase gate in a neutral atomic ensemble via an asymmetric Rydberg blockade. The multiqubit gate is successfully realized by following a three-step approach. The neutral-atom qubits are always illuminated by the common laser beams and therefore individual addressing of the atoms is not required. The gate errors induced by atomic spontaneous emission, imperfect excitation blockade, and atomic motion are discussed.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2011

Perspectives for laboratory implementation of the Duan-Lukin-Cirac-Zoller protocol for quantum repeaters

We analyze the efficiency and scalability of the Duan-Lukin-Cirac-Zoller (DLCZ) protocol for quantum repeaters focusing on the behavior of the experimentally accessible measures of entanglement for the system, taking into account crucial imperfections of the stored entangled states. We calculate then the degradation of the final state of the quantum-repeater linear chain for increasing sizes of the chain, and characterize it by a lower bound on its concurrence and the ability to violate the Clausner-Horne-Shimony-Holt inequality. The states are calculated up to an arbitrary number of stored excitations, as this number is not fundamentally bound for experiments involving large atomic ensembles. The measurement by avalanche photodetectors is modeled by ''ON/OFF'' positive operator-valued measure operators. As a result, we are able to consistently test the approximation of the real fields by fields with a finite number of excitations, determining the minimum number of excitations required to achieve a desired precision in the prediction of the various measured quantities. This analysis finally determines the minimum purity of the initial state that is required to succeed in the protocol as the size of the chain increases. We also provide a more accurate estimate for the average time required to succeed in each step of the protocol. The minimum purity analysis and the new time estimates are then combined to trace the perspectives for implementation of the DLCZ protocol in present-day laboratory setups.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2011

Time Evolution with the DMRG Algorithm: A Generic Implementation for Strongly Correlated Electronic Systems

A detailed description of the time-step-targeting time evolution method within the density-matrix renormalization-group algorithm is presented. The focus of this publication is on the implementation of the algorithm and its generic application. The case of one-site excitations within a Hubbard model is analyzed as a test for the algorithm, using open chains and two-leg ladder geometries. The accuracy of the procedure in the case of the recently discussed holon-doublon photo excitations of Mott insulators is also analyzed. Performance and parallelization issues are discussed. In addition, the full open-source code is provided as supplementary material.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2012

The use of workflows in the design and implementation of complex experiments in macromolecular crystallography

A powerful and easy-to-use workflow environment has been developed at the ESRF for combining experiment control with online data analysis on synchrotron beamlines. This tool provides the possibility of automating complex experiments without the need for expertise in instrumentation control and programming, but rather by accessing defined beamline services. The automation of beam delivery, sample handling and data analysis, together with increasing photon flux, diminishing focal spot size and the appearance of fast-readout detectors on synchrotron beamlines, have changed the way that many macromolecular crystallography experiments are planned and executed. Screening for the best diffracting crystal, or even the best diffracting part of a selected crystal, has been enabled by the development of microfocus beams, precise goniometers and fast-readout detectors that all require rapid feedback from the initial processing of images in order to be effective. All of these advances require the coupling of data feedback to the experimental control system and depend on immediate online data-analysis results during the experiment. To facilitate this, a Data Analysis WorkBench (DAWB) for the flexible creation of complex automated protocols has been developed. Here, example workflows designed and implemented using DAWB are presented for enhanced multi-step crystal characterizations, experiments involving crystal reorientation with kappa goniometers, crystal-burning experiments for empirically determining the radiation sensitivity of a crystal system and the application of mesh scans to find the best location of a crystal to obtain the highest diffraction quality. Beamline users interact with the prepared workflows through a specific brick within the beamline-control GUI MXCuBE.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2015

Implementation of a Readout Circuit on SOI Technology for the Signal Conditioning of a Neutron Detector in Harsh Environment

A transistor level implementation of the analog block of a readout system on SOI process is presented here. This system is dedicated to the signal conditioning of a neutron detector in harsh environment. The different parts of the readout circuits are defined. The harsh environment constraints (crossing particle effect, high temperatures) are also detailed and modeled in the circuit in order to test and evaluate the characteristics of the designed block when working under these conditions. (authors)

46 INSTRUMENTATION RELATED TO NUCLEAR SCIENCE AND ↗