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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 55 records · Page 3
All sourcesNASA NTRSDOE OSTI
DOE OSTI2022

Implementation of real‐time TDDFT for periodic systems in the open‐source PySCF software package

Abstract We present a new implementation of real‐time time‐dependent density functional theory (RT‐TDDFT) for calculating excited‐state dynamics of periodic systems in the open‐source Python‐based PySCF software package. Our implementation uses Gaussian basis functions in a velocity gauge formalism and can be applied to periodic surfaces, condensed‐phase, and molecular systems. As representative benchmark applications, we present optical absorption calculations of various molecular and bulk systems and a real‐time simulation of field‐induced dynamics of a (ZnO) 4 molecular cluster on a periodic graphene sheet. We present representative calculations on optical response of solids to infinitesimal external fields as well as real‐time charge‐transfer dynamics induced by strong pulsed laser fields. Due to the widespread use of the Python language, our RT‐TDDFT implementation can be easily modified and provides a new capability in the PySCF code for real‐time excited‐state calculations of chemical and material systems.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
NASA NTRS2001

Software Package Completed for Alloy Design at the Atomic Level

As a result of a multidisciplinary effort involving solid-state physics, quantum mechanics, and materials and surface science, the first version of a software package dedicated to the atomistic analysis of multicomponent systems was recently completed. Based on the BFS (Bozzolo, Ferrante, and Smith) method for the calculation of alloy and surface energetics, this package includes modules devoted to the analysis of many essential features that characterize any given alloy or surface system, including (1) surface structure analysis, (2) surface segregation, (3) surface alloying, (4) bulk crystalline material properties and atomic defect structures, and (5) thermal processes that allow us to perform phase diagram calculations. All the modules of this Alloy Design Workbench 1.0 (ADW 1.0) are designed to run in PC and workstation environments, and their operation and performance are substantially linked to the needs of the user and the specific application.

Bozzolo, Guillermo H.↗
NASA NTRS2003

A Predictive Safety Management System Software Package Based on the Continuous Hazard Tracking and Failure Prediction Methodology

The goal of this research was to integrate a previously validated and reliable safety model, called Continuous Hazard Tracking and Failure Prediction Methodology (CHTFPM), into a software application. This led to the development of a safety management information system (PSMIS). This means that the theory or principles of the CHTFPM were incorporated in a software package; hence, the PSMIS is referred to as CHTFPM management information system (CHTFPM MIS). The purpose of the PSMIS is to reduce the time and manpower required to perform predictive studies as well as to facilitate the handling of enormous quantities of information in this type of studies. The CHTFPM theory encompasses the philosophy of looking at the concept of safety engineering from a new perspective: from a proactive, than a reactive, viewpoint. That is, corrective measures are taken before a problem instead of after it happened. That is why the CHTFPM is a predictive safety because it foresees or anticipates accidents, system failures and unacceptable risks; therefore, corrective action can be taken in order to prevent all these unwanted issues. Consequently, safety and reliability of systems or processes can be further improved by taking proactive and timely corrective actions.

Quintana, Rolando↗
NASA NTRS1997

PIV/HPIV Film Analysis Software Package

A PIV/HPIV film analysis software system was developed that calculates the 2-dimensional spatial autocorrelations of subregions of Particle Image Velocimetry (PIV) or Holographic Particle Image Velocimetry (HPIV) film recordings. The software controls three hardware subsystems including (1) a Kodak Megaplus 1.4 camera and EPIX 4MEG framegrabber subsystem, (2) an IEEE/Unidex 11 precision motion control subsystem, and (3) an Alacron I860 array processor subsystem. The software runs on an IBM PC/AT host computer running either the Microsoft Windows 3.1 or Windows 95 operating system. It is capable of processing five PIV or HPIV displacement vectors per second, and is completely automated with the exception of user input to a configuration file prior to analysis execution for update of various system parameters.

Blackshire, James L.↗
NASA NTRS1998

Reduction and Analysis of Phosphor Thermography Data With the IHEAT Software Package

Detailed aeroheating information is critical to the successful design of a thermal protection system (TPS) for an aerospace vehicle. This report describes NASA Langley Research Center's (LaRC) two-color relative-intensity phosphor thermography method and the IHEAT software package which is used for the efficient data reduction and analysis of the phosphor image data. Development of theory is provided for a new weighted two-color relative-intensity fluorescence theory for quantitatively determining surface temperatures on hypersonic wind tunnel models; an improved application of the one-dimensional conduction theory for use in determining global heating mappings; and extrapolation of wind tunnel data to flight surface temperatures. The phosphor methodology at LaRC is presented including descriptions of phosphor model fabrication, test facilities and phosphor video acquisition systems. A discussion of the calibration procedures, data reduction and data analysis is given. Estimates of the total uncertainties (with a 95% confidence level) associated with the phosphor technique are shown to be approximately 8 to 10 percent in the Langley's 31-Inch Mach 10 Tunnel and 7 to 10 percent in the 20-Inch Mach 6 Tunnel. A comparison with thin-film measurements using two-inch radius hemispheres shows the phosphor data to be within 7 percent of thin-film measurements and to agree even better with predictions via a LATCH computational fluid dynamics solution (CFD). Good agreement between phosphor data and LAURA CFD computations on the forebody of a vertical takeoff/vertical lander configuration at four angles of attack is also shown. In addition, a comparison is given between Mach 6 phosphor data and laminar and turbulent solutions generated using the LAURA, GASP and LATCH CFD codes. Finally, the extrapolation method developed in this report is applied to the X-34 configuration with good agreement between the phosphor extrapolation and LAURA flight surface temperature predictions. The phosphor process outlined in the paper is believed to provide the aerothermodynamic community with a valuable capability for rapidly obtaining (4 to 5 weeks) detailed heating information needed in TPS design.

Merski, N. Ronald↗
NASA NTRS1991

Investigation of the Finite Element Software Packages at KSC

The useful and powerful features of NASTRAN and three real world problems for the testing of the capabilities of different NASTRAN versions are discussed. The test problems involve direct transient analysis, nonlinear analysis, and static analysis. The experiences in using graphics software packages are also discussed. It was found that MSC/XL can be more useful if it can be improved to generate picture files of the analysis results and to extend its capabilities to support finite element codes other than MSC/NASTRAN. It was found that the current version of SDRC/I-DEAS (version VI) may have bugs in the module 'Data Loader'.

Lu, Chu-Ho↗
DOE OSTI2024

Extending GPU-accelerated Gaussian integrals in the TeraChem software package to f type orbitals: Implementation and applications

Here, the increasing availability of graphics processing units (GPUs) for scientific computing has prompted interest in accelerating quantum chemical calculations through their use. However, the complexity of integral kernels for high angular momentum basis functions often limits the utility of GPU implementations with large basis sets or for metal containing systems. In this work, we report the implementation of f function support in the GPU-accelerated TeraChem software package through the development of efficient kernels for the evaluation of Hamiltonian integrals. The high efficiency of the resulting code is demonstrated through density functional theory (DFT) calculations on increasingly large organic molecules and transition metal complexes, as well as coupled cluster singles and doubles calculations on water clusters. Preliminary investigations into Ni(I) catalysis with DFT and the photochemistry of MnH(CH 3 ) with complete active space self-consistent field are also carried out. Overall, our GPU-accelerated software appears to be well-suited for fast simulation of large transition metal containing systems, as well as organic molecules.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
NASA NTRS1986

The CDF software package

The concepts that are fundamental to the new Common Data Format are outlined. With Pilot Climate Data System (PCDS) Version 4.0, the Common Data Format (CDF) will supersede the Climate Data File (also CDF) or earlier versions. This new format incorporates generalizations in both design and terminology that make it applicable to multidisciplinary data sets. Furthermore, the new CDF will be made available to programmers as a software package that shields them from the low-level details of file formats. The CDF interface routines create an abstract conceptual environment for the scientific programmer. The principle concept for visualizing a CDF is known as the basic grid. A basic grid is an n-dimensional block by means of which a CDF is constructed. The size of the block may vary from one CDF to another, but is consistent within any individual CDF. Thus, the basic grid serves as a fundamental uniform building block for a CDF. The number of grid dimensions and the size of each dimension are chosen by the scientist/programmer to represent the patterns by which data are structured. The uniform grid structure appears to the programmer to be propagated into each record for each variable. The CDF stores a variable value for each lattice point of the grid for each record. These data values are inserted and retrieved simply by specifying the variable's identifier, a record number, and the indices that specify the lattice point of interest.

Wilson, C. E.↗
DOE OSTI2024

Molecular Dynamics Simulation of Complex Reactivity with the Rapid Approach for Proton Transport and Other Reactions (RAPTOR) Software Package

Simulating chemically reactive phenomena such as proton transport on nanosecond to microsecond and beyond time scales is a challenging task. Ab initio methods are unable to currently access these time scales routinely, and traditional molecular dynamics methods feature fixed bonding arrangements that cannot account for changes in the system’s bonding topology. The Multiscale Reactive Molecular Dynamics (MS-RMD) method, as implemented in the Rapid Approach for Proton Transport and Other Reactions (RAPTOR) software package for the LAMMPS molecular dynamics code, offers a method to routinely sample longer time scale reactive simulation data with statistical precision. RAPTOR may also be interfaced with enhanced sampling methods to drive simulations toward the analysis of reactive rare events, and a number of collective variables (CVs) have been developed to facilitate this. Key advances to this methodology, including GPU acceleration efforts and novel CVs to model water wire formation are reviewed, along with recent applications of the method which demonstrate its versatility and robustness.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2026

Long-Range Fit: A Software Package for the Representation and Study of Long-Range Molecular Interactions

Describing intermolecular forces is fundamental to modeling and predicting the behavior of molecular systems. In particular, long-range molecular interactions─with electrostatic, induction, and dispersion as the main components─play a critical role, especially for low-temperature and low-density regimes. Long-range interactions are often described through perturbation theory, representing the electronic charge distribution via a multipolar series of the moments and polarizability tensors corresponding to each molecule. However, while the theory is well established, obtaining the resulting analytical expressions (and their practical implementation) constitutes a highly complex and system-dependent task. To address this challenge, we developed long-range-fit (LRF), an interactive and user-friendly software package designed to automate the generation and fitting of long-range interaction terms for arbitrary molecules in nondegenerate (ground or excited) electronic states. We have derived and implemented all terms up to 15th order, without approximations, via a spherical tensor representation, with symmetry adaptation to all molecular point-group symmetries. The resulting potential energy surface is compatible with most representations of the close interaction region.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2025

DeepDiagnostics: A Software Package for Streamlined Posterior Evaluation

Automated prediction techniques like simulation-based inference (SBI) are important tasks for science experiments that produce large amounts of complex, raw data. However, their development remains in its early stages because the uncertainties of these techniques lack sufficient trustworthiness and interpretability. Packages for SBI provide a growing set of diagnostics; however, the software requirements are substantial, as they are tied to the inference technology itself, and the APIs lack adaptability. We introduce the DeepDiagnostics package for diagnosing posteriors from analytic likelihood-based methods and SBI methods, such as neural posterior estimation. DeepDiagnostics produces a comprehensive set of high-quality visualizations and metrics in a highly accessible, easy-to-use, and flexible package. We address all of these goals by providing a command-line inference tool and a Python API that is controlled through a configuration file. The package includes common diagnostics, such as parity plots, corner (covariance) plots, simulation-based calibration (SBC) diagnostics (including posterior coverage and rank histograms), Lemos et al. s PQMass and TARP, Masserano et al. s WALDO, Linhart et al. s LC2ST, as well as credible region diagnostics developed by our group.

Voetberg, Maggie [Fermilab]↗
DOE OSTI2025

PSCF+: An Extended and Improved Open-Source Software Package for Polymer Self-Consistent Field Calculations

This work introduces PSCF+, a freely available open‑source software tool for modeling how block copolymers self‑assemble into ordered nanoscale structures. The software allows researchers to study a wide range of polymer models and interaction types, making it possible to directly compare theoretical predictions with molecular and simulation‑based studies in a consistent way. PSCF+ incorporates several recently developed numerical methods that significantly reduce computer memory requirements and speed up calculations, enabling efficient use of modern GPU hardware. Here, it also provides automated tools to calculate free‑energy landscapes and phase boundaries, which are essential for understanding and predicting material behavior. Together, these advances make PSCF+ a powerful and flexible platform for studying polymer self‑assembly and support the design of new polymeric materials for scientific and technological applications.

Chemical calculations↗
DOE OSTI2022

Verification and Validation Tests of the Gamma Library of the ARC Software Package (Rev.1)

As part of the verification and validation (V&V) efforts of the Argonne Reactor Code (ARC) software system to support the Versatile Test Reactor (VTR) project of the U.S. Department of Energy (DOE), work has been performed to verify and validate the gamma (or photon) library of the multigroup cross section generation code MC 2 -3 of the ARC system, which is the essential part of the coupled neutron and gamma heating calculations to determine the heat generation rate or power distribution in the core. This V&V study was carried out in three steps: 1) review of the procedures and utility programs for generating the MC 2 -3 gamma library, 2) verification tests of cross sections and KERMA factors by comparing the total heat generation rate of coupled neutron and gamma calculation with that obtained with reaction Q values under the assumption of local gamma energy deposition and by comparing the prompt heat generation rate with that calculated with the MCNP6.2 code, and 3) validation tests of cross sections and KERMA factors by analyzing the ZPPR-15D gamma dose data measured with thermoluminescent dosimeters (TLD).

22 GENERAL STUDIES OF NUCLEAR REACTORS↗
NASA NTRS2010

GPS Software Packages Deliver Positioning Solutions

"To determine a spacecraft s position, the Jet Propulsion Laboratory (JPL) developed an innovative software program called the GPS (global positioning system)-Inferred Positioning System and Orbit Analysis Simulation Software, abbreviated as GIPSY-OASIS, and also developed Real-Time GIPSY (RTG) for certain time-critical applications. First featured in Spinoff 1999, JPL has released hundreds of licenses for GIPSY and RTG, including to Longmont, Colorado-based DigitalGlobe. Using the technology, DigitalGlobe produces satellite imagery with highly precise latitude and longitude coordinates and then supplies it for uses within defense and intelligence, civil agencies, mapping and analysis, environmental monitoring, oil and gas exploration, infrastructure management, Internet portals, and navigation technology."

Source record↗
NASA NTRS2017

Description of the GMAO OSSE for Weather Analysis Software Package: Version 3

The Global Modeling and Assimilation Office (GMAO) at the NASA Goddard Space Flight Center has developed software and products for conducting observing system simulation experiments (OSSEs) for weather analysis applications. Such applications include estimations of potential effects of new observing instruments or data assimilation techniques on improving weather analysis and forecasts. The GMAO software creates simulated observations from nature run (NR) data sets and adds simulated errors to those observations. The algorithms employed are much more sophisticated, adding a much greater degree of realism, compared with OSSE systems currently available elsewhere. The algorithms employed, software designs, and validation procedures are described in this document. Instructions for using the software are also provided.

OSSE↗
NASA NTRS1984

Effective organizational solutions for implementation of DBMS software packages

The space telescope management information system development effort is a guideline for discussing effective organizational solutions used in implementing DBMS software. Focus is on the importance of strategic planning. The value of constructing an information system architecture to conform to the organization's managerial needs, the need for a senior decision maker, dealing with shifting user requirements, and the establishment of a reliable working relationship with the DBMS vendor are examined. Requirements for a schedule to demonstrate progress against a defined timeline and the importance of continued monitoring for production software control, production data control, and software enhancements are also discussed.

Jones, D.↗