Eckert, Wallace John (1902-71)

NASA Astrophysics Data System (ADS)

Murdin, P.

2000-11-01

Computer scientist and astronomer. Born in Pittsburgh, PA, Eckert was a pioneer of the use of IBM punched card equipment for astronomical calculations. As director of the US Nautical Almanac Office he introduced computer methods to calculate and print tables instead of relying on human `computers'. When, later, he became director of the Watson Scientific Computing Laboratory at Columbia Universit...

Mathemagical Computing: Order of Operations and New Software.

ERIC Educational Resources Information Center

Ecker, Michael W.

1989-01-01

Describes mathematical problems which occur when using the computer as a calculator. Considers errors in BASIC calculation and the order of mathematical operations. Identifies errors in spreadsheet and calculator programs. Comments on sorting programs and provides a source for Mathemagical Black Holes. (MVL)

Probability calculations for three-part mineral resource assessments

USGS Publications Warehouse

Ellefsen, Karl J.

2017-06-27

Three-part mineral resource assessment is a methodology for predicting, in a specified geographic region, both the number of undiscovered mineral deposits and the amount of mineral resources in those deposits. These predictions are based on probability calculations that are performed with computer software that is newly implemented. Compared to the previous implementation, the new implementation includes new features for the probability calculations themselves and for checks of those calculations. The development of the new implementation lead to a new understanding of the probability calculations, namely the assumptions inherent in the probability calculations. Several assumptions strongly affect the mineral resource predictions, so it is crucial that they are checked during an assessment. The evaluation of the new implementation leads to new findings about the probability calculations,namely findings regarding the precision of the computations,the computation time, and the sensitivity of the calculation results to the input.

COMPUTER PROGRAM FOR CALCULATING THE COST OF DRINKING WATER TREATMENT SYSTEMS

EPA Science Inventory

This FORTRAN computer program calculates the construction and operation/maintenance costs for 45 centralized unit treatment processes for water supply. The calculated costs are based on various design parameters and raw water quality. These cost data are applicable to small size ...

Three-phase short circuit calculation method based on pre-computed surface for doubly fed induction generator

NASA Astrophysics Data System (ADS)

Ma, J.; Liu, Q.

2018-02-01

This paper presents an improved short circuit calculation method, based on pre-computed surface to determine the short circuit current of a distribution system with multiple doubly fed induction generators (DFIGs). The short circuit current, injected into power grid by DFIG, is determined by low voltage ride through (LVRT) control and protection under grid fault. However, the existing methods are difficult to calculate the short circuit current of DFIG in engineering practice due to its complexity. A short circuit calculation method, based on pre-computed surface, was proposed by developing the surface of short circuit current changing with the calculating impedance and the open circuit voltage. And the short circuit currents were derived by taking into account the rotor excitation and crowbar activation time. Finally, the pre-computed surfaces of short circuit current at different time were established, and the procedure of DFIG short circuit calculation considering its LVRT was designed. The correctness of proposed method was verified by simulation.

Accelerating three-dimensional FDTD calculations on GPU clusters for electromagnetic field simulation.

PubMed

Nagaoka, Tomoaki; Watanabe, Soichi

2012-01-01

Electromagnetic simulation with anatomically realistic computational human model using the finite-difference time domain (FDTD) method has recently been performed in a number of fields in biomedical engineering. To improve the method's calculation speed and realize large-scale computing with the computational human model, we adapt three-dimensional FDTD code to a multi-GPU cluster environment with Compute Unified Device Architecture and Message Passing Interface. Our multi-GPU cluster system consists of three nodes. The seven GPU boards (NVIDIA Tesla C2070) are mounted on each node. We examined the performance of the FDTD calculation on multi-GPU cluster environment. We confirmed that the FDTD calculation on the multi-GPU clusters is faster than that on a multi-GPU (a single workstation), and we also found that the GPU cluster system calculate faster than a vector supercomputer. In addition, our GPU cluster system allowed us to perform the large-scale FDTD calculation because were able to use GPU memory of over 100 GB.

Chaotic Calculations.

ERIC Educational Resources Information Center

Chenery, Gordon

1991-01-01

Uses chaos theory to investigate the nonlinear phenomenon of population growth fluctuation. Illustrates the use of computers and computer programs to make calculations in a nonlinear difference equation system. (MDH)

Distributed Factorization Computation on Multiple Volunteered Mobile Resource to Break RSA Key

NASA Astrophysics Data System (ADS)

Jaya, I.; Hardi, S. M.; Tarigan, J. T.; Zamzami, E. M.; Sihombing, P.

2017-01-01

Similar to common asymmeric encryption, RSA can be cracked by usmg a series mathematical calculation. The private key used to decrypt the massage can be computed using the public key. However, finding the private key may require a massive amount of calculation. In this paper, we propose a method to perform a distributed computing to calculate RSA’s private key. The proposed method uses multiple volunteered mobile devices to contribute during the calculation process. Our objective is to demonstrate how the use of volunteered computing on mobile devices may be a feasible option to reduce the time required to break a weak RSA encryption and observe the behavior and running time of the application on mobile devices.

Computational efficiency for the surface renewal method

NASA Astrophysics Data System (ADS)

Kelley, Jason; Higgins, Chad

2018-04-01

Measuring surface fluxes using the surface renewal (SR) method requires programmatic algorithms for tabulation, algebraic calculation, and data quality control. A number of different methods have been published describing automated calibration of SR parameters. Because the SR method utilizes high-frequency (10 Hz+) measurements, some steps in the flux calculation are computationally expensive, especially when automating SR to perform many iterations of these calculations. Several new algorithms were written that perform the required calculations more efficiently and rapidly, and that tested for sensitivity to length of flux averaging period, ability to measure over a large range of lag timescales, and overall computational efficiency. These algorithms utilize signal processing techniques and algebraic simplifications that demonstrate simple modifications that dramatically improve computational efficiency. The results here complement efforts by other authors to standardize a robust and accurate computational SR method. Increased speed of computation time grants flexibility to implementing the SR method, opening new avenues for SR to be used in research, for applied monitoring, and in novel field deployments.

Computerized systems analysis and optimization of aircraft engine performance, weight, and life cycle costs

NASA Technical Reports Server (NTRS)

Fishbach, L. H.

1979-01-01

The computational techniques utilized to determine the optimum propulsion systems for future aircraft applications and to identify system tradeoffs and technology requirements are described. The characteristics and use of the following computer codes are discussed: (1) NNEP - a very general cycle analysis code that can assemble an arbitrary matrix fans, turbines, ducts, shafts, etc., into a complete gas turbine engine and compute on- and off-design thermodynamic performance; (2) WATE - a preliminary design procedure for calculating engine weight using the component characteristics determined by NNEP; (3) POD DRG - a table look-up program to calculate wave and friction drag of nacelles; (4) LIFCYC - a computer code developed to calculate life cycle costs of engines based on the output from WATE; and (5) INSTAL - a computer code developed to calculate installation effects, inlet performance and inlet weight. Examples are given to illustrate how these computer techniques can be applied to analyze and optimize propulsion system fuel consumption, weight, and cost for representative types of aircraft and missions.

Method of fan sound mode structure determination computer program user's manual: Modal calculation program

NASA Technical Reports Server (NTRS)

Pickett, G. F.; Wells, R. A.; Love, R. A.

1977-01-01

A computer user's manual describing the operation and the essential features of the Modal Calculation Program is presented. The modal Calculation Program calculates the amplitude and phase of modal structures by means of acoustic pressure measurements obtained from microphones placed at selected locations within the fan inlet duct. In addition, the Modal Calculation Program also calculates the first-order errors in the modal coefficients that are due to tolerances in microphone location coordinates and inaccuracies in the acoustic pressure measurements.

Fast calculation method for computer-generated cylindrical holograms.

PubMed

Yamaguchi, Takeshi; Fujii, Tomohiko; Yoshikawa, Hiroshi

2008-07-01

Since a general flat hologram has a limited viewable area, we usually cannot see the other side of a reconstructed object. There are some holograms that can solve this problem. A cylindrical hologram is well known to be viewable in 360 deg. Most cylindrical holograms are optical holograms, but there are few reports of computer-generated cylindrical holograms. The lack of computer-generated cylindrical holograms is because the spatial resolution of output devices is not great enough; therefore, we have to make a large hologram or use a small object to fulfill the sampling theorem. In addition, in calculating the large fringe, the calculation amount increases in proportion to the hologram size. Therefore, we propose what we believe to be a new calculation method for fast calculation. Then, we print these fringes with our prototype fringe printer. As a result, we obtain a good reconstructed image from a computer-generated cylindrical hologram.

Computation of high Reynolds number internal/external flows

NASA Technical Reports Server (NTRS)

Cline, M. C.; Wilmoth, R. G.

1981-01-01

A general, user oriented computer program, called VNAP2, has been developed to calculate high Reynolds number, internal/external flows. VNAP2 solves the two-dimensional, time-dependent Navier-Stokes equations. The turbulence is modeled with either a mixing-length, a one transport equation, or a two transport equation model. Interior grid points are computed using the explicit MacCormack scheme with special procedures to speed up the calculation in the fine grid. All boundary conditions are calculated using a reference plane characteristic scheme with the viscous terms treated as source terms. Several internal, and internal/external flow calculations are presented.

Computation of high Reynolds number internal/external flows

NASA Technical Reports Server (NTRS)

Cline, M. C.; Wilmoth, R. G.

1981-01-01

A general, user oriented computer program, called VNAP2, was developed to calculate high Reynolds number, internal/ external flows. The VNAP2 program solves the two dimensional, time dependent Navier-Stokes equations. The turbulence is modeled with either a mixing-length, a one transport equation, or a two transport equation model. Interior grid points are computed using the explicit MacCormack Scheme with special procedures to speed up the calculation in the fine grid. All boundary conditions are calculated using a reference plane characteristic scheme with the viscous terms treated as source terms. Several internal, external, and internal/external flow calculations are presented.

Computation of high Reynolds number internal/external flows

NASA Technical Reports Server (NTRS)

Cline, M. C.; Wilmoth, R. G.

1981-01-01

A general, user oriented computer program, called VNAF2, developed to calculate high Reynolds number internal/external flows is described. The program solves the two dimensional, time dependent Navier-Stokes equations. Turbulence is modeled with either a mixing length, a one transport equation, or a two transport equation model. Interior grid points are computed using the explicit MacCormack scheme with special procedures to speed up the calculation in the fine grid. All boundary conditions are calculated using a reference plane characteristic scheme with the viscous terms treated as source terms. Several internal, external, and internal/external flow calculations are presented.

Computer program for calculating supersonic flow about circular, elliptic, and bielliptic cones by the method of lines

NASA Technical Reports Server (NTRS)

Klunker, E. B.; South, J. C., Jr.; Davis, R. M.

1972-01-01

A user's manual for a computer program which calculates the supersonic flow about circular, elliptic, and bielliptic cones at incidence and elliptic cones at yaw by the method of lines is presented. The program is automated to compute a case from known or easily calculated solution by changing the parameters through a sequence of steps. It provides information including the shock shape, flow field, isentropic surface properties, entropy layer, and force coefficients. A description of the program operation, sample computations, and a FORTRAN 4 listing are presented.

Heats of Segregation of BCC Binaries from Ab Initio and Quantum Approximate Calculations

NASA Technical Reports Server (NTRS)

Good, Brian S.

2003-01-01

We compare dilute-limit segregation energies for selected BCC transition metal binaries computed using ab initio and quantum approximate energy methods. Ab initio calculations are carried out using the CASTEP plane-wave pseudopotential computer code, while quantum approximate results are computed using the Bozzolo-Ferrante-Smith (BFS) method with the most recent parameters. Quantum approximate segregation energies are computed with and without atomistic relaxation. Results are discussed within the context of segregation models driven by strain and bond-breaking effects. We compare our results with full-potential quantum calculations and with available experimental results.

Errors in the Calculation of 27Al Nuclear Magnetic Resonance Chemical Shifts

PubMed Central

Wang, Xianlong; Wang, Chengfei; Zhao, Hui

2012-01-01

Computational chemistry is an important tool for signal assignment of 27Al nuclear magnetic resonance spectra in order to elucidate the species of aluminum(III) in aqueous solutions. The accuracy of the popular theoretical models for computing the 27Al chemical shifts was evaluated by comparing the calculated and experimental chemical shifts in more than one hundred aluminum(III) complexes. In order to differentiate the error due to the chemical shielding tensor calculation from that due to the inadequacy of the molecular geometry prediction, single-crystal X-ray diffraction determined structures were used to build the isolated molecule models for calculating the chemical shifts. The results were compared with those obtained using the calculated geometries at the B3LYP/6-31G(d) level. The isotropic chemical shielding constants computed at different levels have strong linear correlations even though the absolute values differ in tens of ppm. The root-mean-square difference between the experimental chemical shifts and the calculated values is approximately 5 ppm for the calculations based on the X-ray structures, but more than 10 ppm for the calculations based on the computed geometries. The result indicates that the popular theoretical models are adequate in calculating the chemical shifts while an accurate molecular geometry is more critical. PMID:23203134

Computing LORAN time differences with an HP-25 hand calculator

NASA Technical Reports Server (NTRS)

Jones, E. D.

1978-01-01

A program for an HP-25 or HP-25C hand calculator that will calculate accurate LORAN-C time differences is described and presented. The program is most useful when checking the accuracy of a LORAN-C receiver at a known latitude and longitude without the aid of an expensive computer. It can thus be used to compute time differences for known landmarks or waypoints to predict in advance the approximate readings during a navigation mission.

Computer program FPIP-REV calculates fission product inventory for U-235 fission

NASA Technical Reports Server (NTRS)

Brown, W. S.; Call, D. W.

1967-01-01

Computer program calculates fission product inventories and source strengths associated with the operation of U-235 fueled nuclear power reactor. It utilizes a fission-product nuclide library of 254 nuclides, and calculates the time dependent behavior of the fission product nuclides formed by fissioning of U-235.

Procedure and computer program to calculate machine contribution to sawmill recovery

Treesearch

Philip H. Steele; Hiram Hallock; Stanford Lunstrum

1981-01-01

The importance of considering individual machine contribution to total mill efficiency is discussed. A method for accurately calculating machine contribution is introduced, and an example is given using this method. A FORTRAN computer program to make the necessary complex calculations automatically is also presented with user instructions.

Computer program developed for flowsheet calculations and process data reduction

NASA Technical Reports Server (NTRS)

Alfredson, P. G.; Anastasia, L. J.; Knudsen, I. E.; Koppel, L. B.; Vogel, G. J.

1969-01-01

Computer program PACER-65, is used for flowsheet calculations and easily adapted to process data reduction. Each unit, vessel, meter, and processing operation in the overall flowsheet is represented by a separate subroutine, which the program calls in the order required to complete an overall flowsheet calculation.

Computer Algebra System Calculators: Gender Issues and Teachers' Expectations

ERIC Educational Resources Information Center

Forgasz, Helen J.; Griffith, Shirly

2006-01-01

In this paper we present findings from two studies focusing on computer algebra system (CAS) calculators. In Victoria, Australia, it is currently mandatory for students to use graphics calculators in some grade 12 mathematics examinations. Since 2001, a pilot study has been conducted involving Victorian Certificate of Education (VCE) students…

Calculator. Owning a Small Business.

ERIC Educational Resources Information Center

Parma City School District, OH.

Seven activities are presented in this student workbook designed for an exploration of small business ownership and the use of the calculator in this career. Included are simulated situations in which students must use a calculator to compute property taxes; estimate payroll taxes and franchise taxes; compute pricing, approximate salaries,…

Using the Computer in Evolution Studies

ERIC Educational Resources Information Center

Mariner, James L.

1973-01-01

Describes a high school biology exercise in which a computer greatly reduces time spent on calculations. Genetic equilibrium demonstrated by the Hardy-Weinberg principle and the subsequent effects of violating any of its premises are more readily understood when frequencies of alleles through many generations are calculated by the computer. (JR)

Description of a computer program to calculate reacting supersonic internal flow fields with shock waves using viscous characteristics: Program manual and sample calculations

NASA Technical Reports Server (NTRS)

Cavalleri, R. J.; Agnone, A. M.

1972-01-01

A computer program for calculating internal supersonic flow fields with chemical reactions and shock waves typical of supersonic combustion chambers with either wall or mid-stream injectors is described. The usefulness and limitations of the program are indicated. The program manual and listing are presented along with a sample calculation.

Learning to Calculate and Learning Mathematics.

ERIC Educational Resources Information Center

Fearnley-Sander, Desmond

1980-01-01

A calculator solution of a simple computational problem is discussed with emphasis on its ramifications for the understanding of some fundamental theorems of pure mathematics and techniques of computing. (Author/MK)

Steady-State Computation of Constant Rotational Rate Dynamic Stability Derivatives

NASA Technical Reports Server (NTRS)

Park, Michael A.; Green, Lawrence L.

2000-01-01

Dynamic stability derivatives are essential to predicting the open and closed loop performance, stability, and controllability of aircraft. Computational determination of constant-rate dynamic stability derivatives (derivatives of aircraft forces and moments with respect to constant rotational rates) is currently performed indirectly with finite differencing of multiple time-accurate computational fluid dynamics solutions. Typical time-accurate solutions require excessive amounts of computational time to complete. Formulating Navier-Stokes (N-S) equations in a rotating noninertial reference frame and applying an automatic differentiation tool to the modified code has the potential for directly computing these derivatives with a single, much faster steady-state calculation. The ability to rapidly determine static and dynamic stability derivatives by computational methods can benefit multidisciplinary design methodologies and reduce dependency on wind tunnel measurements. The CFL3D thin-layer N-S computational fluid dynamics code was modified for this study to allow calculations on complex three-dimensional configurations with constant rotation rate components in all three axes. These CFL3D modifications also have direct application to rotorcraft and turbomachinery analyses. The modified CFL3D steady-state calculation is a new capability that showed excellent agreement with results calculated by a similar formulation. The application of automatic differentiation to CFL3D allows the static stability and body-axis rate derivatives to be calculated quickly and exactly.

Efficient tiled calculation of over-10-gigapixel holograms using ray-wavefront conversion.

PubMed

Igarashi, Shunsuke; Nakamura, Tomoya; Matsushima, Kyoji; Yamaguchi, Masahiro

2018-04-16

In the calculation of large-scale computer-generated holograms, an approach called "tiling," which divides the hologram plane into small rectangles, is often employed due to limitations on computational memory. However, the total amount of computational complexity severely increases with the number of divisions. In this paper, we propose an efficient method for calculating tiled large-scale holograms using ray-wavefront conversion. In experiments, the effectiveness of the proposed method was verified by comparing its calculation cost with that using the previous method. Additionally, a hologram of 128K × 128K pixels was calculated and fabricated by a laser-lithography system, and a high-quality 105 mm × 105 mm 3D image including complicated reflection and translucency was optically reconstructed.

Nonequilibrium radiation and chemistry models for aerocapture vehicle flowfields, volume 3

NASA Technical Reports Server (NTRS)

Carlson, Leland A.

1991-01-01

The computer programs developed to calculate the shock wave precursor and the method of using them are described. This method calculated the precursor flow field in a nitrogen gas including the effects of emission and absorption of radiation on the energy and composition of gas. The radiative transfer is calculated including the effects of absorption and emission through the line as well as the continuum process in the shock layer and through the continuum processes only in the precursor. The effects of local thermodynamic nonequilibrium in the shock layer and precursor regions are also included in the radiative transfer calculations. Three computer programs utilized by this computational scheme to calculate the precursor flow field solution for a given shock layer flow field are discussed.

Using quantum chemistry muscle to flex massive systems: How to respond to something perturbing

DOE Office of Scientific and Technical Information (OSTI.GOV)

Bertoni, Colleen

Computational chemistry uses the theoretical advances of quantum mechanics and the algorithmic and hardware advances of computer science to give insight into chemical problems. It is currently possible to do highly accurate quantum chemistry calculations, but the most accurate methods are very computationally expensive. Thus it is only feasible to do highly accurate calculations on small molecules, since typically more computationally efficient methods are also less accurate. The overall goal of my dissertation work has been to try to decrease the computational expense of calculations without decreasing the accuracy. In particular, my dissertation work focuses on fragmentation methods, intermolecular interactionsmore » methods, analytic gradients, and taking advantage of new hardware.« less

Computational fluid dynamics: An engineering tool?

NASA Astrophysics Data System (ADS)

Anderson, J. D., Jr.

1982-06-01

Computational fluid dynamics in general, and time dependent finite difference techniques in particular, are examined from the point of view of direct engineering applications. Examples are given of the supersonic blunt body problem and gasdynamic laser calculations, where such techniques are clearly engineering tools. In addition, Navier-Stokes calculations of chemical laser flows are discussed as an example of a near engineering tool. Finally, calculations of the flowfield in a reciprocating internal combustion engine are offered as a promising future engineering application of computational fluid dynamics.

Linear Scaling Density Functional Calculations with Gaussian Orbitals

NASA Technical Reports Server (NTRS)

Scuseria, Gustavo E.

1999-01-01

Recent advances in linear scaling algorithms that circumvent the computational bottlenecks of large-scale electronic structure simulations make it possible to carry out density functional calculations with Gaussian orbitals on molecules containing more than 1000 atoms and 15000 basis functions using current workstations and personal computers. This paper discusses the recent theoretical developments that have led to these advances and demonstrates in a series of benchmark calculations the present capabilities of state-of-the-art computational quantum chemistry programs for the prediction of molecular structure and properties.

Finite-difference solution for turbulent swirling compressible flow in axisymmetric ducts with struts

NASA Technical Reports Server (NTRS)

Anderson, O. L.

1974-01-01

A finite-difference procedure for computing the turbulent, swirling, compressible flow in axisymmetric ducts is described. Arbitrary distributions of heat and mass transfer at the boundaries can be treated, and the effects of struts, inlet guide vanes, and flow straightening vanes can be calculated. The calculation procedure is programmed in FORTRAN 4 and has operated successfully on the UNIVAC 1108, IBM 360, and CDC 6600 computers. The analysis which forms the basis of the procedure, a detailed description of the computer program, and the input/output formats are presented. The results of sample calculations performed with the computer program are compared with experimental data.

Calculation of the Poisson cumulative distribution function

NASA Technical Reports Server (NTRS)

Bowerman, Paul N.; Nolty, Robert G.; Scheuer, Ernest M.

1990-01-01

A method for calculating the Poisson cdf (cumulative distribution function) is presented. The method avoids computer underflow and overflow during the process. The computer program uses this technique to calculate the Poisson cdf for arbitrary inputs. An algorithm that determines the Poisson parameter required to yield a specified value of the cdf is presented.

Interaction Entropy: A New Paradigm for Highly Efficient and Reliable Computation of Protein-Ligand Binding Free Energy.

PubMed

Duan, Lili; Liu, Xiao; Zhang, John Z H

2016-05-04

Efficient and reliable calculation of protein-ligand binding free energy is a grand challenge in computational biology and is of critical importance in drug design and many other molecular recognition problems. The main challenge lies in the calculation of entropic contribution to protein-ligand binding or interaction systems. In this report, we present a new interaction entropy method which is theoretically rigorous, computationally efficient, and numerically reliable for calculating entropic contribution to free energy in protein-ligand binding and other interaction processes. Drastically different from the widely employed but extremely expensive normal mode method for calculating entropy change in protein-ligand binding, the new method calculates the entropic component (interaction entropy or -TΔS) of the binding free energy directly from molecular dynamics simulation without any extra computational cost. Extensive study of over a dozen randomly selected protein-ligand binding systems demonstrated that this interaction entropy method is both computationally efficient and numerically reliable and is vastly superior to the standard normal mode approach. This interaction entropy paradigm introduces a novel and intuitive conceptual understanding of the entropic effect in protein-ligand binding and other general interaction systems as well as a practical method for highly efficient calculation of this effect.

Technology in the College Classroom.

ERIC Educational Resources Information Center

Earl, Archie W., Sr.

An analysis was made of the use of computing tools at the graduate and undergraduate levels in colleges and universities in the United States. Topics ranged from hand-held calculators to the use of main-frame computers and the assessment of the SPSSX, SPSS, LINDO, and MINITAB computer software packages. Hand-held calculators are being increasingly…

 The application of computational chemistry to lignin

Treesearch

Thomas Elder; Laura Berstis; Nele Sophie Zwirchmayr; Gregg T. Beckham; Michael F. Crowley

2017-01-01

Computational chemical methods have become an important technique in the examination of the structure and reactivity of lignin. The calculations can be based either on classical or quantum mechanics, with concomitant differences in computational intensity and size restrictions. The current paper will concentrate on results developed from the latter type of calculations...

Computational techniques in tribology and material science at the atomic level

NASA Technical Reports Server (NTRS)

Ferrante, J.; Bozzolo, G. H.

1992-01-01

Computations in tribology and material science at the atomic level present considerable difficulties. Computational techniques ranging from first-principles to semi-empirical and their limitations are discussed. Example calculations of metallic surface energies using semi-empirical techniques are presented. Finally, application of the methods to calculation of adhesion and friction are presented.

Transient Solid Dynamics Simulations on the Sandia/Intel Teraflop Computer

DOE Office of Scientific and Technical Information (OSTI.GOV)

Attaway, S.; Brown, K.; Gardner, D.

1997-12-31

Transient solid dynamics simulations are among the most widely used engineering calculations. Industrial applications include vehicle crashworthiness studies, metal forging, and powder compaction prior to sintering. These calculations are also critical to defense applications including safety studies and weapons simulations. The practical importance of these calculations and their computational intensiveness make them natural candidates for parallelization. This has proved to be difficult, and existing implementations fail to scale to more than a few dozen processors. In this paper we describe our parallelization of PRONTO, Sandia`s transient solid dynamics code, via a novel algorithmic approach that utilizes multiple decompositions for differentmore » key segments of the computations, including the material contact calculation. This latter calculation is notoriously difficult to perform well in parallel, because it involves dynamically changing geometry, global searches for elements in contact, and unstructured communications among the compute nodes. Our approach scales to at least 3600 compute nodes of the Sandia/Intel Teraflop computer (the largest set of nodes to which we have had access to date) on problems involving millions of finite elements. On this machine we can simulate models using more than ten- million elements in a few tenths of a second per timestep, and solve problems more than 3000 times faster than a single processor Cray Jedi.« less

Towards quantum chemistry on a quantum computer.

PubMed

Lanyon, B P; Whitfield, J D; Gillett, G G; Goggin, M E; Almeida, M P; Kassal, I; Biamonte, J D; Mohseni, M; Powell, B J; Barbieri, M; Aspuru-Guzik, A; White, A G

2010-02-01

Exact first-principles calculations of molecular properties are currently intractable because their computational cost grows exponentially with both the number of atoms and basis set size. A solution is to move to a radically different model of computing by building a quantum computer, which is a device that uses quantum systems themselves to store and process data. Here we report the application of the latest photonic quantum computer technology to calculate properties of the smallest molecular system: the hydrogen molecule in a minimal basis. We calculate the complete energy spectrum to 20 bits of precision and discuss how the technique can be expanded to solve large-scale chemical problems that lie beyond the reach of modern supercomputers. These results represent an early practical step toward a powerful tool with a broad range of quantum-chemical applications.

Analysis and calculation of lightning-induced voltages in aircraft electrical circuits

NASA Technical Reports Server (NTRS)

Plumer, J. A.

1974-01-01

Techniques to calculate the transfer functions relating lightning-induced voltages in aircraft electrical circuits to aircraft physical characteristics and lightning current parameters are discussed. The analytical work was carried out concurrently with an experimental program of measurements of lightning-induced voltages in the electrical circuits of an F89-J aircraft. A computer program, ETCAL, developed earlier to calculate resistive and inductive transfer functions is refined to account for skin effect, providing results more valid over a wider range of lightning waveshapes than formerly possible. A computer program, WING, is derived to calculate the resistive and inductive transfer functions between a basic aircraft wing and a circuit conductor inside it. Good agreement is obtained between transfer inductances calculated by WING and those reduced from measured data by ETCAL. This computer program shows promise of expansion to permit eventual calculation of potential lightning-induced voltages in electrical circuits of complete aircraft in the design stage.

A general method for calculating three-dimensional compressible laminar and turbulent boundary layers on arbitrary wings

NASA Technical Reports Server (NTRS)

Cebeci, T.; Kaups, K.; Ramsey, J. A.

1977-01-01

The method described utilizes a nonorthogonal coordinate system for boundary-layer calculations. It includes a geometry program that represents the wing analytically, and a velocity program that computes the external velocity components from a given experimental pressure distribution when the external velocity distribution is not computed theoretically. The boundary layer method is general, however, and can also be used for an external velocity distribution computed theoretically. Several test cases were computed by this method and the results were checked with other numerical calculations and with experiments when available. A typical computation time (CPU) on an IBM 370/165 computer for one surface of a wing which roughly consist of 30 spanwise stations and 25 streamwise stations, with 30 points across the boundary layer is less than 30 seconds for an incompressible flow and a little more for a compressible flow.

Solution of the Schrodinger Equation for One-Dimensional Anharmonic Potentials: An Undergraduate Computational Experiment

ERIC Educational Resources Information Center

Beddard, Godfrey S.

2011-01-01

A method of solving the Schrodinger equation using a basis set expansion is described and used to calculate energy levels and wavefunctions of the hindered rotation of ethane and the ring puckering of cyclopentene. The calculations were performed using a computer algebra package and the calculations are straightforward enough for undergraduates to…

Computing the Power-Density Spectrum for an Engineering Model

NASA Technical Reports Server (NTRS)

Dunn, H. J.

1982-01-01

Computer program for calculating of power-density spectrum (PDS) from data base generated by Advanced Continuous Simulation Language (ACSL) uses algorithm that employs fast Fourier transform (FFT) to calculate PDS of variable. Accomplished by first estimating autocovariance function of variable and then taking FFT of smoothed autocovariance function to obtain PDS. Fast-Fourier-transform technique conserves computer resources.

Computer programs for calculating two-dimensional potential flow through deflected nozzles

NASA Technical Reports Server (NTRS)

Hawk, J. D.; Stockman, N. O.

1979-01-01

Computer programs to calculate the incompressible potential flow, corrected for compressibility, in two-dimensional nozzles at arbitrary operating conditions are presented. A statement of the problem to be solved, a description of each of the computer programs, and sufficient documentation, including a test case, to enable a user to run the program are included.

Computer Calculation of Fire Danger

Treesearch

William A. Main

1969-01-01

This paper describes a computer program that calculates National Fire Danger Rating Indexes. fuel moisture, buildup index, and drying factor are also available. The program is written in FORTRAN and is usable on even the smallest compiler.

Multi-GPGPU Tsunami simulation at Toyama-bay

NASA Astrophysics Data System (ADS)

Furuyama, Shoichi; Ueda, Yuki

2017-07-01

Accelerated multi General Purpose Graphics Processing Unit (GPGPU) calculation for Tsunami run-up simulation was achieved at the wide area (whole Toyama-bay in Japan) by faster computation technique. Toyama-bay has active-faults at the sea-bed. It has a high possibility to occur earthquakes and Tsunami waves in the case of the huge earthquake, that's why to predict the area of Tsunami run-up is important for decreasing damages to residents by the disaster. However it is very hard task to achieve the simulation by the computer resources problem. A several meter's order of the high resolution calculation is required for the running-up Tsunami simulation because artificial structures on the ground such as roads, buildings, and houses are very small. On the other hand the huge area simulation is also required. In the Toyama-bay case the area is 42 [km] × 15 [km]. When 5 [m] × 5 [m] size computational cells are used for the simulation, over 26,000,000 computational cells are generated. To calculate the simulation, a normal CPU desktop computer took about 10 hours for the calculation. An improvement of calculation time is important problem for the immediate prediction system of Tsunami running-up, as a result it will contribute to protect a lot of residents around the coastal region. The study tried to decrease this calculation time by using multi GPGPU system which is equipped with six NVIDIA TESLA K20xs, InfiniBand network connection between computer nodes by MVAPICH library. As a result 5.16 times faster calculation was achieved on six GPUs than one GPU case and it was 86% parallel efficiency to the linear speed up.

Calculating far-field radiated sound pressure levels from NASTRAN output

NASA Technical Reports Server (NTRS)

Lipman, R. R.

1986-01-01

FAFRAP is a computer program which calculates far field radiated sound pressure levels from quantities computed by a NASTRAN direct frequency response analysis of an arbitrarily shaped structure. Fluid loading on the structure can be computed directly by NASTRAN or an added-mass approximation to fluid loading on the structure can be used. Output from FAFRAP includes tables of radiated sound pressure levels and several types of graphic output. FAFRAP results for monopole and dipole sources compare closely with an explicit calculation of the radiated sound pressure level for those sources.

An S N Algorithm for Modern Architectures

DOE Office of Scientific and Technical Information (OSTI.GOV)

Baker, Randal Scott

2016-08-29

LANL discrete ordinates transport packages are required to perform large, computationally intensive time-dependent calculations on massively parallel architectures, where even a single such calculation may need many months to complete. While KBA methods scale out well to very large numbers of compute nodes, we are limited by practical constraints on the number of such nodes we can actually apply to any given calculation. Instead, we describe a modified KBA algorithm that allows realization of the reductions in solution time offered by both the current, and future, architectural changes within a compute node.

Computation of multi-dimensional viscous supersonic jet flow

NASA Technical Reports Server (NTRS)

Kim, Y. N.; Buggeln, R. C.; Mcdonald, H.

1986-01-01

A new method has been developed for two- and three-dimensional computations of viscous supersonic flows with embedded subsonic regions adjacent to solid boundaries. The approach employs a reduced form of the Navier-Stokes equations which allows solution as an initial-boundary value problem in space, using an efficient noniterative forward marching algorithm. Numerical instability associated with forward marching algorithms for flows with embedded subsonic regions is avoided by approximation of the reduced form of the Navier-Stokes equations in the subsonic regions of the boundary layers. Supersonic and subsonic portions of the flow field are simultaneously calculated by a consistently split linearized block implicit computational algorithm. The results of computations for a series of test cases relevant to internal supersonic flow is presented and compared with data. Comparison between data and computation are in general excellent thus indicating that the computational technique has great promise as a tool for calculating supersonic flow with embedded subsonic regions. Finally, a User's Manual is presented for the computer code used to perform the calculations.

The presence of mathematics and computer anxiety in nursing students and their effects on medication dosage calculations.

PubMed

Glaister, Karen

2007-05-01

To determine if the presence of mathematical and computer anxiety in nursing students affects learning of dosage calculations. The quasi-experimental study compared learning outcomes at differing levels of mathematical and computer anxiety when integrative and computer based learning approaches were used. Participants involved a cohort of second year nursing students (n=97). Mathematical anxiety exists in 20% (n=19) of the student nurse population, and 14% (n=13) experienced mathematical testing anxiety. Those students more anxious about mathematics and the testing of mathematics benefited from integrative learning to develop conditional knowledge (F(4,66)=2.52 at p<.05). Computer anxiety was present in 12% (n=11) of participants, with those reporting medium and high levels of computer anxiety performing less well than those with low levels (F(1,81)=3.98 at p<.05). Instructional strategies need to account for the presence of mathematical and computer anxiety when planning an educational program to develop competency in dosage calculations.

FORTRAN 4 computer program for calculation of thermodynamic and transport properties of complex chemical systems

NASA Technical Reports Server (NTRS)

Svehla, R. A.; Mcbride, B. J.

1973-01-01

A FORTRAN IV computer program for the calculation of the thermodynamic and transport properties of complex mixtures is described. The program has the capability of performing calculations such as:(1) chemical equilibrium for assigned thermodynamic states, (2) theoretical rocket performance for both equilibrium and frozen compositions during expansion, (3) incident and reflected shock properties, and (4) Chapman-Jouguet detonation properties. Condensed species, as well as gaseous species, are considered in the thermodynamic calculation; but only the gaseous species are considered in the transport calculations.

Vehicle - Bridge interaction, comparison of two computing models

NASA Astrophysics Data System (ADS)

Melcer, Jozef; Kuchárová, Daniela

2017-07-01

The paper presents the calculation of the bridge response on the effect of moving vehicle moves along the bridge with various velocities. The multi-body plane computing model of vehicle is adopted. The bridge computing models are created in two variants. One computing model represents the bridge as the Bernoulli-Euler beam with continuously distributed mass and the second one represents the bridge as the lumped mass model with 1 degrees of freedom. The mid-span bridge dynamic deflections are calculated for both computing models. The results are mutually compared and quantitative evaluated.

Studies of aircraft differential maneuvering. Report 75-27: Calculating of differential-turning barrier surfaces. Report 75-26: A user's guide to the aircraft energy-turn and tandem-motion computer programs. Report 75-7: A user's guide to the aircraft energy-turn hodograph program. [numerical analysis of tactics and aircraft maneuvers of supersonic attack aircraft

NASA Technical Reports Server (NTRS)

Kelley, H. J.; Lefton, L.

1976-01-01

The numerical analysis of composite differential-turn trajectory pairs was studied for 'fast-evader' and 'neutral-evader' attitude dynamics idealization for attack aircraft. Transversality and generalized corner conditions are examined and the joining of trajectory segments discussed. A criterion is given for the screening of 'tandem-motion' trajectory segments. Main focus is upon the computation of barrier surfaces. Fortunately, from a computational viewpoint, the trajectory pairs defining these surfaces need not be calculated completely, the final subarc of multiple-subarc pairs not being required. Some calculations for pairs of example aircraft are presented. A computer program used to perform the calculations is included.

Process air quality data

NASA Technical Reports Server (NTRS)

Butler, C. M.; Hogge, J. E.

1978-01-01

Air quality sampling was conducted. Data for air quality parameters, recorded on written forms, punched cards or magnetic tape, are available for 1972 through 1975. Computer software was developed to (1) calculate several daily statistical measures of location, (2) plot time histories of data or the calculated daily statistics, (3) calculate simple correlation coefficients, and (4) plot scatter diagrams. Computer software was developed for processing air quality data to include time series analysis and goodness of fit tests. Computer software was developed to (1) calculate a larger number of daily statistical measures of location, and a number of daily monthly and yearly measures of location, dispersion, skewness and kurtosis, (2) decompose the extended time series model and (3) perform some goodness of fit tests. The computer program is described, documented and illustrated by examples. Recommendations are made for continuation of the development of research on processing air quality data.

An efficient method for hybrid density functional calculation with spin-orbit coupling

NASA Astrophysics Data System (ADS)

Wang, Maoyuan; Liu, Gui-Bin; Guo, Hong; Yao, Yugui

2018-03-01

In first-principles calculations, hybrid functional is often used to improve accuracy from local exchange correlation functionals. A drawback is that evaluating the hybrid functional needs significantly more computing effort. When spin-orbit coupling (SOC) is taken into account, the non-collinear spin structure increases computing effort by at least eight times. As a result, hybrid functional calculations with SOC are intractable in most cases. In this paper, we present an approximate solution to this problem by developing an efficient method based on a mixed linear combination of atomic orbital (LCAO) scheme. We demonstrate the power of this method using several examples and we show that the results compare very well with those of direct hybrid functional calculations with SOC, yet the method only requires a computing effort similar to that without SOC. The presented technique provides a good balance between computing efficiency and accuracy, and it can be extended to magnetic materials.

Computer program for calculation of oxygen uptake

NASA Technical Reports Server (NTRS)

Castle, B. L.; Castle, G.; Greenleaf, J. E.

1979-01-01

A description and operational precedures are presented for a computer program, written in Super Basic, that calculates oxygen uptake, carbon dioxide production, and related ventilation parameters. Program features include: (1) the option of entering slope and intercept values of calibration curves for the O2 and CO2 and analyzers; (2) calculation of expired water vapor pressure; and (3) the option of entering inspured O2 and CO2 concentrations. The program is easily adaptable for programmable laboratory calculators.

Computationally Efficient Multiconfigurational Reactive Molecular Dynamics

PubMed Central

Yamashita, Takefumi; Peng, Yuxing; Knight, Chris; Voth, Gregory A.

2012-01-01

It is a computationally demanding task to explicitly simulate the electronic degrees of freedom in a system to observe the chemical transformations of interest, while at the same time sampling the time and length scales required to converge statistical properties and thus reduce artifacts due to initial conditions, finite-size effects, and limited sampling. One solution that significantly reduces the computational expense consists of molecular models in which effective interactions between particles govern the dynamics of the system. If the interaction potentials in these models are developed to reproduce calculated properties from electronic structure calculations and/or ab initio molecular dynamics simulations, then one can calculate accurate properties at a fraction of the computational cost. Multiconfigurational algorithms model the system as a linear combination of several chemical bonding topologies to simulate chemical reactions, also sometimes referred to as “multistate”. These algorithms typically utilize energy and force calculations already found in popular molecular dynamics software packages, thus facilitating their implementation without significant changes to the structure of the code. However, the evaluation of energies and forces for several bonding topologies per simulation step can lead to poor computational efficiency if redundancy is not efficiently removed, particularly with respect to the calculation of long-ranged Coulombic interactions. This paper presents accurate approximations (effective long-range interaction and resulting hybrid methods) and multiple-program parallelization strategies for the efficient calculation of electrostatic interactions in reactive molecular simulations. PMID:25100924

Multi-GPU hybrid programming accelerated three-dimensional phase-field model in binary alloy

NASA Astrophysics Data System (ADS)

Zhu, Changsheng; Liu, Jieqiong; Zhu, Mingfang; Feng, Li

2018-03-01

In the process of dendritic growth simulation, the computational efficiency and the problem scales have extremely important influence on simulation efficiency of three-dimensional phase-field model. Thus, seeking for high performance calculation method to improve the computational efficiency and to expand the problem scales has a great significance to the research of microstructure of the material. A high performance calculation method based on MPI+CUDA hybrid programming model is introduced. Multi-GPU is used to implement quantitative numerical simulations of three-dimensional phase-field model in binary alloy under the condition of multi-physical processes coupling. The acceleration effect of different GPU nodes on different calculation scales is explored. On the foundation of multi-GPU calculation model that has been introduced, two optimization schemes, Non-blocking communication optimization and overlap of MPI and GPU computing optimization, are proposed. The results of two optimization schemes and basic multi-GPU model are compared. The calculation results show that the use of multi-GPU calculation model can improve the computational efficiency of three-dimensional phase-field obviously, which is 13 times to single GPU, and the problem scales have been expanded to 8193. The feasibility of two optimization schemes is shown, and the overlap of MPI and GPU computing optimization has better performance, which is 1.7 times to basic multi-GPU model, when 21 GPUs are used.

Computer Program for the Calculation of Multicomponent Convective Diffusion Deposition Rates from Chemically Frozen Boundary Layer Theory

NASA Technical Reports Server (NTRS)

Gokoglu, S. A.; Chen, B. K.; Rosner, D. E.

1984-01-01

The computer program based on multicomponent chemically frozen boundary layer (CFBL) theory for calculating vapor and/or small particle deposition rates is documented. A specific application to perimter-averaged Na2SO4 deposition rate calculations on a cylindrical collector is demonstrated. The manual includes a typical program input and output for users.

A Highly Parallelized Special-Purpose Computer for Many-Body Simulations with an Arbitrary Central Force: MD-GRAPE

NASA Astrophysics Data System (ADS)

Fukushige, Toshiyuki; Taiji, Makoto; Makino, Junichiro; Ebisuzaki, Toshikazu; Sugimoto, Daiichiro

1996-09-01

We have developed a parallel, pipelined special-purpose computer for N-body simulations, MD-GRAPE (for "GRAvity PipE"). In gravitational N- body simulations, almost all computing time is spent on the calculation of interactions between particles. GRAPE is specialized hardware to calculate these interactions. It is used with a general-purpose front-end computer that performs all calculations other than the force calculation. MD-GRAPE is the first parallel GRAPE that can calculate an arbitrary central force. A force different from a pure 1/r potential is necessary for N-body simulations with periodic boundary conditions using the Ewald or particle-particle/particle-mesh (P^3^M) method. MD-GRAPE accelerates the calculation of particle-particle force for these algorithms. An MD- GRAPE board has four MD chips and its peak performance is 4.2 GFLOPS. On an MD-GRAPE board, a cosmological N-body simulation takes 6O0(N/10^6^)^3/2^ s per step for the Ewald method, where N is the number of particles, and would take 24O(N/10^6^) s per step for the P^3^M method, in a uniform distribution of particles.

Computer program MCAP-TOSS calculates steady-state fluid dynamics of coolant in parallel channels and temperature distribution in surrounding heat-generating solid

NASA Technical Reports Server (NTRS)

Lee, A. Y.

1967-01-01

Computer program calculates the steady state fluid distribution, temperature rise, and pressure drop of a coolant, the material temperature distribution of a heat generating solid, and the heat flux distributions at the fluid-solid interfaces. It performs the necessary iterations automatically within the computer, in one machine run.

Analytical modeling and feasibility study of a multi-GPU cloud-based server (MGCS) framework for non-voxel-based dose calculations.

PubMed

Neylon, J; Min, Y; Kupelian, P; Low, D A; Santhanam, A

2017-04-01

In this paper, a multi-GPU cloud-based server (MGCS) framework is presented for dose calculations, exploring the feasibility of remote computing power for parallelization and acceleration of computationally and time intensive radiotherapy tasks in moving toward online adaptive therapies. An analytical model was developed to estimate theoretical MGCS performance acceleration and intelligently determine workload distribution. Numerical studies were performed with a computing setup of 14 GPUs distributed over 4 servers interconnected by a 1 Gigabits per second (Gbps) network. Inter-process communication methods were optimized to facilitate resource distribution and minimize data transfers over the server interconnect. The analytically predicted computation time predicted matched experimentally observations within 1-5 %. MGCS performance approached a theoretical limit of acceleration proportional to the number of GPUs utilized when computational tasks far outweighed memory operations. The MGCS implementation reproduced ground-truth dose computations with negligible differences, by distributing the work among several processes and implemented optimization strategies. The results showed that a cloud-based computation engine was a feasible solution for enabling clinics to make use of fast dose calculations for advanced treatment planning and adaptive radiotherapy. The cloud-based system was able to exceed the performance of a local machine even for optimized calculations, and provided significant acceleration for computationally intensive tasks. Such a framework can provide access to advanced technology and computational methods to many clinics, providing an avenue for standardization across institutions without the requirements of purchasing, maintaining, and continually updating hardware.

The Cognitive Predictors of Computational Skill with Whole versus Rational Numbers: An Exploratory Study.

PubMed

Seethaler, Pamela M; Fuchs, Lynn S; Star, Jon R; Bryant, Joan

2011-10-01

The purpose of the present study was to explore the 3(rd)-grade cognitive predictors of 5th-grade computational skill with rational numbers and how those are similar to and different from the cognitive predictors of whole-number computational skill. Students (n = 688) were assessed on incoming whole-number calculation skill, language, nonverbal reasoning, concept formation, processing speed, and working memory in the fall of 3(rd) grade. Students were followed longitudinally and assessed on calculation skill with whole numbers and with rational numbers in the spring of 5(th) grade. The unique predictors of skill with whole-number computation were incoming whole-number calculation skill, nonverbal reasoning, concept formation, and working memory (numerical executive control). In addition to these cognitive abilities, language emerged as a unique predictor of rational-number computational skill.

The Cognitive Predictors of Computational Skill with Whole versus Rational Numbers: An Exploratory Study

PubMed Central

Seethaler, Pamela M.; Fuchs, Lynn S.; Star, Jon R.; Bryant, Joan

2011-01-01

The purpose of the present study was to explore the 3rd-grade cognitive predictors of 5th-grade computational skill with rational numbers and how those are similar to and different from the cognitive predictors of whole-number computational skill. Students (n = 688) were assessed on incoming whole-number calculation skill, language, nonverbal reasoning, concept formation, processing speed, and working memory in the fall of 3rd grade. Students were followed longitudinally and assessed on calculation skill with whole numbers and with rational numbers in the spring of 5th grade. The unique predictors of skill with whole-number computation were incoming whole-number calculation skill, nonverbal reasoning, concept formation, and working memory (numerical executive control). In addition to these cognitive abilities, language emerged as a unique predictor of rational-number computational skill. PMID:21966180

Depth compensating calculation method of computer-generated holograms using symmetry and similarity of zone plates

NASA Astrophysics Data System (ADS)

Wei, Hui; Gong, Guanghong; Li, Ni

2017-10-01

Computer-generated hologram (CGH) is a promising 3D display technology while it is challenged by heavy computation load and vast memory requirement. To solve these problems, a depth compensating CGH calculation method based on symmetry and similarity of zone plates is proposed and implemented on graphics processing unit (GPU). An improved LUT method is put forward to compute the distances between object points and hologram pixels in the XY direction. The concept of depth compensating factor is defined and used for calculating the holograms of points with different depth positions instead of layer-based methods. The proposed method is suitable for arbitrary sampling objects with lower memory usage and higher computational efficiency compared to other CGH methods. The effectiveness of the proposed method is validated by numerical and optical experiments.

Development of an efficient procedure for calculating the aerodynamic effects of planform variation

NASA Technical Reports Server (NTRS)

Mercer, J. E.; Geller, E. W.

1981-01-01

Numerical procedures to compute gradients in aerodynamic loading due to planform shape changes using panel method codes were studied. Two procedures were investigated: one computed the aerodynamic perturbation directly; the other computed the aerodynamic loading on the perturbed planform and on the base planform and then differenced these values to obtain the perturbation in loading. It is indicated that computing the perturbed values directly can not be done satisfactorily without proper aerodynamic representation of the pressure singularity at the leading edge of a thin wing. For the alternative procedure, a technique was developed which saves most of the time-consuming computations from a panel method calculation for the base planform. Using this procedure the perturbed loading can be calculated in about one-tenth the time of that for the base solution.

Computing in Secondary Physics at Armdale, W.A.

ERIC Educational Resources Information Center

Smith, Clifton L.

1976-01-01

An Australian secondary school physics course utilizing an electronic programmable calculator and computer is described. Calculation techniques and functions, programming techniques, and simulation of physical systems are detailed. A summary of student responses to the program is included. (BT)

The Individual Virtual Eye: a Computer Model for Advanced Intraocular Lens Calculation

PubMed Central

Einighammer, Jens; Oltrup, Theo; Bende, Thomas; Jean, Benedikt

2010-01-01

Purpose To describe the individual virtual eye, a computer model of a human eye with respect to its optical properties. It is based on measurements of an individual person and one of its major application is calculating intraocular lenses (IOLs) for cataract surgery. Methods The model is constructed from an eye's geometry, including axial length and topographic measurements of the anterior corneal surface. All optical components of a pseudophakic eye are modeled with computer scientific methods. A spline-based interpolation method efficiently includes data from corneal topographic measurements. The geometrical optical properties, such as the wavefront aberration, are simulated with real ray-tracing using Snell's law. Optical components can be calculated using computer scientific optimization procedures. The geometry of customized aspheric IOLs was calculated for 32 eyes and the resulting wavefront aberration was investigated. Results The more complex the calculated IOL is, the lower the residual wavefront error is. Spherical IOLs are only able to correct for the defocus, while toric IOLs also eliminate astigmatism. Spherical aberration is additionally reduced by aspheric and toric aspheric IOLs. The efficient implementation of time-critical numerical ray-tracing and optimization procedures allows for short calculation times, which may lead to a practicable method integrated in some device. Conclusions The individual virtual eye allows for simulations and calculations regarding geometrical optics for individual persons. This leads to clinical applications like IOL calculation, with the potential to overcome the limitations of those current calculation methods that are based on paraxial optics, exemplary shown by calculating customized aspheric IOLs.

Calculation reduction method for color digital holography and computer-generated hologram using color space conversion

NASA Astrophysics Data System (ADS)

Shimobaba, Tomoyoshi; Nagahama, Yuki; Kakue, Takashi; Takada, Naoki; Okada, Naohisa; Endo, Yutaka; Hirayama, Ryuji; Hiyama, Daisuke; Ito, Tomoyoshi

2014-02-01

A calculation reduction method for color digital holography (DH) and computer-generated holograms (CGHs) using color space conversion is reported. Color DH and color CGHs are generally calculated on RGB space. We calculate color DH and CGHs in other color spaces for accelerating the calculation (e.g., YCbCr color space). In YCbCr color space, a RGB image or RGB hologram is converted to the luminance component (Y), blue-difference chroma (Cb), and red-difference chroma (Cr) components. In terms of the human eye, although the negligible difference of the luminance component is well recognized, the difference of the other components is not. In this method, the luminance component is normal sampled and the chroma components are down-sampled. The down-sampling allows us to accelerate the calculation of the color DH and CGHs. We compute diffraction calculations from the components, and then we convert the diffracted results in YCbCr color space to RGB color space. The proposed method, which is possible to accelerate the calculations up to a factor of 3 in theory, accelerates the calculation over two times faster than the ones in RGB color space.

Computer-generated hologram calculation for real scenes using a commercial portable plenoptic camera

NASA Astrophysics Data System (ADS)

Endo, Yutaka; Wakunami, Koki; Shimobaba, Tomoyoshi; Kakue, Takashi; Arai, Daisuke; Ichihashi, Yasuyuki; Yamamoto, Kenji; Ito, Tomoyoshi

2015-12-01

This paper shows the process used to calculate a computer-generated hologram (CGH) for real scenes under natural light using a commercial portable plenoptic camera. In the CGH calculation, a light field captured with the commercial plenoptic camera is converted into a complex amplitude distribution. Then the converted complex amplitude is propagated to a CGH plane. We tested both numerical and optical reconstructions of the CGH and showed that the CGH calculation from captured data with the commercial plenoptic camera was successful.

Acceleration of High Angular Momentum Electron Repulsion Integrals and Integral Derivatives on Graphics Processing Units.

PubMed

Miao, Yipu; Merz, Kenneth M

2015-04-14

We present an efficient implementation of ab initio self-consistent field (SCF) energy and gradient calculations that run on Compute Unified Device Architecture (CUDA) enabled graphical processing units (GPUs) using recurrence relations. We first discuss the machine-generated code that calculates the electron-repulsion integrals (ERIs) for different ERI types. Next we describe the porting of the SCF gradient calculation to GPUs, which results in an acceleration of the computation of the first-order derivative of the ERIs. However, only s, p, and d ERIs and s and p derivatives could be executed simultaneously on GPUs using the current version of CUDA and generation of NVidia GPUs using a previously described algorithm [Miao and Merz J. Chem. Theory Comput. 2013, 9, 965-976.]. Hence, we developed an algorithm to compute f type ERIs and d type ERI derivatives on GPUs. Our benchmarks shows the performance GPU enable ERI and ERI derivative computation yielded speedups of 10-18 times relative to traditional CPU execution. An accuracy analysis using double-precision calculations demonstrates that the overall accuracy is satisfactory for most applications.

Research in Computational Astrobiology

NASA Technical Reports Server (NTRS)

Chaban, Galina; Colombano, Silvano; Scargle, Jeff; New, Michael H.; Pohorille, Andrew; Wilson, Michael A.

2003-01-01

We report on several projects in the field of computational astrobiology, which is devoted to advancing our understanding of the origin, evolution and distribution of life in the Universe using theoretical and computational tools. Research projects included modifying existing computer simulation codes to use efficient, multiple time step algorithms, statistical methods for analysis of astrophysical data via optimal partitioning methods, electronic structure calculations on water-nuclei acid complexes, incorporation of structural information into genomic sequence analysis methods and calculations of shock-induced formation of polycylic aromatic hydrocarbon compounds.

Calculating a checksum with inactive networking components in a computing system

DOEpatents

Aho, Michael E; Chen, Dong; Eisley, Noel A; Gooding, Thomas M; Heidelberger, Philip; Tauferner, Andrew T

2014-12-16

Calculating a checksum utilizing inactive networking components in a computing system, including: identifying, by a checksum distribution manager, an inactive networking component, wherein the inactive networking component includes a checksum calculation engine for computing a checksum; sending, to the inactive networking component by the checksum distribution manager, metadata describing a block of data to be transmitted by an active networking component; calculating, by the inactive networking component, a checksum for the block of data; transmitting, to the checksum distribution manager from the inactive networking component, the checksum for the block of data; and sending, by the active networking component, a data communications message that includes the block of data and the checksum for the block of data.

Calculating a checksum with inactive networking components in a computing system

DOEpatents

Aho, Michael E; Chen, Dong; Eisley, Noel A; Gooding, Thomas M; Heidelberger, Philip; Tauferner, Andrew T

2015-01-27

Calculating a checksum utilizing inactive networking components in a computing system, including: identifying, by a checksum distribution manager, an inactive networking component, wherein the inactive networking component includes a checksum calculation engine for computing a checksum; sending, to the inactive networking component by the checksum distribution manager, metadata describing a block of data to be transmitted by an active networking component; calculating, by the inactive networking component, a checksum for the block of data; transmitting, to the checksum distribution manager from the inactive networking component, the checksum for the block of data; and sending, by the active networking component, a data communications message that includes the block of data and the checksum for the block of data.

Symbolic-numeric interface: A review

NASA Technical Reports Server (NTRS)

Ng, E. W.

1980-01-01

A survey of the use of a combination of symbolic and numerical calculations is presented. Symbolic calculations primarily refer to the computer processing of procedures from classical algebra, analysis, and calculus. Numerical calculations refer to both numerical mathematics research and scientific computation. This survey is intended to point out a large number of problem areas where a cooperation of symbolic and numerical methods is likely to bear many fruits. These areas include such classical operations as differentiation and integration, such diverse activities as function approximations and qualitative analysis, and such contemporary topics as finite element calculations and computation complexity. It is contended that other less obvious topics such as the fast Fourier transform, linear algebra, nonlinear analysis and error analysis would also benefit from a synergistic approach.

Rapid Analysis of Mass Distribution of Radiation Shielding

NASA Technical Reports Server (NTRS)

Zapp, Edward

2007-01-01

Radiation Shielding Evaluation Toolset (RADSET) is a computer program that rapidly calculates the spatial distribution of mass of an arbitrary structure for use in ray-tracing analysis of the radiation-shielding properties of the structure. RADSET was written to be used in conjunction with unmodified commercial computer-aided design (CAD) software that provides access to data on the structure and generates selected three-dimensional-appearing views of the structure. RADSET obtains raw geometric, material, and mass data on the structure from the CAD software. From these data, RADSET calculates the distribution(s) of the masses of specific materials about any user-specified point(s). The results of these mass-distribution calculations are imported back into the CAD computing environment, wherein the radiation-shielding calculations are performed.

The role of atomic lines in radiation heating of the experimental space vehicle Fire-II

NASA Astrophysics Data System (ADS)

Surzhikov, S. T.

2015-10-01

The results of calculating the convective and radiation heating of the Fire-II experimental space vehicle allowing for atomic lines of atoms and ions using the NERAT-ASTEROID computer platform are presented. This computer platform is intended to solve the complete set of equations of radiation gas dynamics of viscous, heat-conductive, and physically and chemically nonequilibrium gas, as well as radiation transfer. The spectral optical properties of high temperature gases are calculated using ab initio quasi-classical and quantum-mechanical methods. The calculation of the transfer of selective thermal radiation is performed using a line-by-line method using specially generated computational grids over the radiation wavelengths, which make it possible to attain a noticeable economy of computational resources.

The semantics of Chemical Markup Language (CML) for computational chemistry : CompChem.

PubMed

Phadungsukanan, Weerapong; Kraft, Markus; Townsend, Joe A; Murray-Rust, Peter

2012-08-07

: This paper introduces a subdomain chemistry format for storing computational chemistry data called CompChem. It has been developed based on the design, concepts and methodologies of Chemical Markup Language (CML) by adding computational chemistry semantics on top of the CML Schema. The format allows a wide range of ab initio quantum chemistry calculations of individual molecules to be stored. These calculations include, for example, single point energy calculation, molecular geometry optimization, and vibrational frequency analysis. The paper also describes the supporting infrastructure, such as processing software, dictionaries, validation tools and database repositories. In addition, some of the challenges and difficulties in developing common computational chemistry dictionaries are discussed. The uses of CompChem are illustrated by two practical applications.

The semantics of Chemical Markup Language (CML) for computational chemistry : CompChem

PubMed Central

2012-01-01

This paper introduces a subdomain chemistry format for storing computational chemistry data called CompChem. It has been developed based on the design, concepts and methodologies of Chemical Markup Language (CML) by adding computational chemistry semantics on top of the CML Schema. The format allows a wide range of ab initio quantum chemistry calculations of individual molecules to be stored. These calculations include, for example, single point energy calculation, molecular geometry optimization, and vibrational frequency analysis. The paper also describes the supporting infrastructure, such as processing software, dictionaries, validation tools and database repositories. In addition, some of the challenges and difficulties in developing common computational chemistry dictionaries are discussed. The uses of CompChem are illustrated by two practical applications. PMID:22870956

Teaching Mathematics: Computers in the Classroom.

ERIC Educational Resources Information Center

Borba, Marcelo C.

1995-01-01

Discusses some major changes that computers, calculators, and graphing calculators have brought to the mathematics classroom, including quasi-empirical studies in the classroom, use of multiple representations, emphasis on visualization, emphasis on tables, an altered classroom "ecology," and increasing complexity for students. (SR)

Computer program for calculation of ideal gas thermodynamic data

NASA Technical Reports Server (NTRS)

Gordon, S.; Mc Bride, B. J.

1968-01-01

Computer program calculates ideal gas thermodynamic properties for any species for which molecular constant data is available. Partial functions and derivatives from formulas based on statistical mechanics are provided by the program which is written in FORTRAN 4 and MAP.

Computer Programs for Calculating the Isentropic Flow Properties for Mixtures of R-134a and Air

NASA Technical Reports Server (NTRS)

Kvaternik, Raymond G.

2000-01-01

Three computer programs for calculating the isentropic flow properties of R-134a/air mixtures which were developed in support of the heavy gas conversion of the Langley Transonic Dynamics Tunnel (TDT) from dichlorodifluoromethane (R-12) to 1,1,1,2 tetrafluoroethane (R-134a) are described. The first program calculates the Mach number and the corresponding flow properties when the total temperature, total pressure, static pressure, and mole fraction of R-134a in the mixture are given. The second program calculates tables of isentropic flow properties for a specified set of free-stream Mach numbers given the total pressure, total temperature, and mole fraction of R-134a. Real-gas effects are accounted for in these programs by treating the gases comprising the mixture as both thermally and calorically imperfect. The third program is a specialized version of the first program in which the gases are thermally perfect. It was written to provide a simpler computational alternative to the first program in those cases where real-gas effects are not important. The theory and computational procedures underlying the programs are summarized, the equations used to compute the flow quantities of interest are given, and sample calculated results that encompass the operating conditions of the TDT are shown.

Treecode with a Special-Purpose Processor

NASA Astrophysics Data System (ADS)

Makino, Junichiro

1991-08-01

We describe an implementation of the modified Barnes-Hut tree algorithm for a gravitational N-body calculation on a GRAPE (GRAvity PipE) backend processor. GRAPE is a special-purpose computer for N-body calculations. It receives the positions and masses of particles from a host computer and then calculates the gravitational force at each coordinate specified by the host. To use this GRAPE processor with the hierarchical tree algorithm, the host computer must maintain a list of all nodes that exert force on a particle. If we create this list for each particle of the system at each timestep, the number of floating-point operations on the host and that on GRAPE would become comparable, and the increased speed obtained by using GRAPE would be small. In our modified algorithm, we create a list of nodes for many particles. Thus, the amount of the work required of the host is significantly reduced. This algorithm was originally developed by Barnes in order to vectorize the force calculation on a Cyber 205. With this algorithm, the computing time of the force calculation becomes comparable to that of the tree construction, if the GRAPE backend processor is sufficiently fast. The obtained speed-up factor is 30 to 50 for a RISC-based host computer and GRAPE-1A with a peak speed of 240 Mflops.

Multiphase flow calculation software

DOEpatents

Fincke, James R.

2003-04-15

Multiphase flow calculation software and computer-readable media carrying computer executable instructions for calculating liquid and gas phase mass flow rates of high void fraction multiphase flows. The multiphase flow calculation software employs various given, or experimentally determined, parameters in conjunction with a plurality of pressure differentials of a multiphase flow, preferably supplied by a differential pressure flowmeter or the like, to determine liquid and gas phase mass flow rates of the high void fraction multiphase flows. Embodiments of the multiphase flow calculation software are suitable for use in a variety of applications, including real-time management and control of an object system.

GPU implementation of the linear scaling three dimensional fragment method for large scale electronic structure calculations

NASA Astrophysics Data System (ADS)

Jia, Weile; Wang, Jue; Chi, Xuebin; Wang, Lin-Wang

2017-02-01

LS3DF, namely linear scaling three-dimensional fragment method, is an efficient linear scaling ab initio total energy electronic structure calculation code based on a divide-and-conquer strategy. In this paper, we present our GPU implementation of the LS3DF code. Our test results show that the GPU code can calculate systems with about ten thousand atoms fully self-consistently in the order of 10 min using thousands of computing nodes. This makes the electronic structure calculations of 10,000-atom nanosystems routine work. This speed is 4.5-6 times faster than the CPU calculations using the same number of nodes on the Titan machine in the Oak Ridge leadership computing facility (OLCF). Such speedup is achieved by (a) carefully re-designing of the computationally heavy kernels; (b) redesign of the communication pattern for heterogeneous supercomputers.

Computing Thermal Imbalance Forces On Satellites

NASA Technical Reports Server (NTRS)

Vigue, Yvonne; Schutz, Robert E.; Sewell, Granville; Abusali, Pothai A. M.

1994-01-01

HEAT.PRO computer program calculates imbalance force caused by heating of surfaces of satellite. Calculates thermal imbalance force and determines its effect on orbit of satellite, especially where shadow cast by Earth Causes periodic changes in thermal environment around satellite. Written in FORTRAN 77.

Computer program determines gas flow rates in piping systems

NASA Technical Reports Server (NTRS)

Franke, R.

1966-01-01

Computer program calculates the steady state flow characteristics of an ideal compressible gas in a complex piping system. The program calculates the stagnation and total temperature, static and total pressure, loss factor, and forces on each element in the piping system.

A Short History of the Computer.

ERIC Educational Resources Information Center

Leon, George

1984-01-01

Briefly traces the development of computers from the abacus, John Napier's logarithms, the first computer/calculator (known as the Differential Engine), the first computer programming via steel punched cards, the electrical analog computer, electronic digital computer, and the transistor to the microchip of today's computers. (MBR)

Study of high-performance canonical molecular orbitals calculation for proteins

NASA Astrophysics Data System (ADS)

Hirano, Toshiyuki; Sato, Fumitoshi

2017-11-01

The canonical molecular orbital (CMO) calculation can help to understand chemical properties and reactions in proteins. However, it is difficult to perform the CMO calculation of proteins because of its self-consistent field (SCF) convergence problem and expensive computational cost. To certainly obtain the CMO of proteins, we work in research and development of high-performance CMO applications and perform experimental studies. We have proposed the third-generation density-functional calculation method of calculating the SCF, which is more advanced than the FILE and direct method. Our method is based on Cholesky decomposition for two-electron integrals calculation and the modified grid-free method for the pure-XC term evaluation. By using the third-generation density-functional calculation method, the Coulomb, the Fock-exchange, and the pure-XC terms can be given by simple linear algebraic procedure in the SCF loop. Therefore, we can expect to get a good parallel performance in solving the SCF problem by using a well-optimized linear algebra library such as BLAS on the distributed memory parallel computers. The third-generation density-functional calculation method is implemented to our program, ProteinDF. To achieve computing electronic structure of the large molecule, not only overcoming expensive computation cost and also good initial guess for safe SCF convergence are required. In order to prepare a precise initial guess for the macromolecular system, we have developed the quasi-canonical localized orbital (QCLO) method. The QCLO has the characteristics of both localized and canonical orbital in a certain region of the molecule. We have succeeded in the CMO calculations of proteins by using the QCLO method. For simplified and semi-automated calculation of the QCLO method, we have also developed a Python-based program, QCLObot.

Approximate method for calculating transonic flow about lifting wing-body configurations: Computer program and user's manual

NASA Technical Reports Server (NTRS)

Barnwell, R. W.; Davis, R. M.

1975-01-01

A user's manual is presented for a computer program which calculates inviscid flow about lifting configurations in the free-stream Mach-number range from zero to low supersonic. Angles of attack of the order of the configuration thickness-length ratio and less can be calculated. An approximate formulation was used which accounts for shock waves, leading-edge separation and wind-tunnel wall effects.

Investigations on the sensitivity of the computer code TURBO-2D

NASA Astrophysics Data System (ADS)

Amon, B.

1994-12-01

The two-dimensional computer model TURBO-2D for the calculation of two-phase flow was used to calculate the cold injection of fuel into a model chamber. Investigations of the influence of the input parameter on its sensitivity relative to the obtained results were made. In addition to that calculations were performed and compared using experimental injection pressure data and corresponding averaged injection parameter.

Full-scale computation for all the thermoelectric property parameters of half-Heusler compounds

DOE PAGES

Hong, A. J.; Li, L.; He, R.; ...

2016-03-07

The thermoelectric performance of materials relies substantially on the band structures that determine the electronic and phononic transports, while the transport behaviors compete and counter-act for the power factor PF and figure-of-merit ZT. These issues make a full-scale computation of the whole set of thermoelectric parameters particularly attractive, while a calculation scheme of the electronic and phononic contributions to thermal conductivity remains yet challenging. In this work, we present a full-scale computation scheme based on the first-principles calculations by choosing a set of doped half- Heusler compounds as examples for illustration. The electronic structure is computed using the WIEN2k codemore » and the carrier relaxation times for electrons and holes are calculated using the Bardeen and Shockley’s deformation potential (DP) theory. The finite-temperature electronic transport is evaluated within the framework of Boltzmann transport theory. In sequence, the density functional perturbation combined with the quasi-harmonic approximation and the Klemens’ equation is implemented for calculating the lattice thermal conductivity of carrier-doped thermoelectric materials such as Tidoped NbFeSb compounds without losing a generality. The calculated results show good agreement with experimental data. Lastly, the present methodology represents an effective and powerful approach to calculate the whole set of thermoelectric properties for thermoelectric materials.« less

An evaluation of TRAC-PF1/MOD1 computer code performance during posttest simulations of Semiscale MOD-2C feedwater line break transients

DOE Office of Scientific and Technical Information (OSTI.GOV)

Hall, D.G.: Watkins, J.C.

This report documents an evaluation of the TRAC-PF1/MOD1 reactor safety analysis computer code during computer simulations of feedwater line break transients. The experimental data base for the evaluation included the results of three bottom feedwater line break tests performed in the Semiscale Mod-2C test facility. The tests modeled 14.3% (S-FS-7), 50% (S-FS-11), and 100% (S-FS-6B) breaks. The test facility and the TRAC-PF1/MOD1 model used in the calculations are described. Evaluations of the accuracy of the calculations are presented in the form of comparisons of measured and calculated histories of selected parameters associated with the primary and secondary systems. In additionmore » to evaluating the accuracy of the code calculations, the computational performance of the code during the simulations was assessed. A conclusion was reached that the code is capable of making feedwater line break transient calculations efficiently, but there is room for significant improvements in the simulations that were performed. Recommendations are made for follow-on investigations to determine how to improve future feedwater line break calculations and for code improvements to make the code easier to use.« less

Calculation of water drop trajectories to and about arbitrary three-dimensional lifting and nonlifting bodies in potential airflow

NASA Technical Reports Server (NTRS)

Norment, H. G.

1985-01-01

Subsonic, external flow about nonlifting bodies, lifting bodies or combinations of lifting and nonlifting bodies is calculated by a modified version of the Hess lifting code. Trajectory calculations can be performed for any atmospheric conditions and for all water drop sizes, from the smallest cloud droplet to large raindrops. Experimental water drop drag relations are used in the water drop equations of motion and effects of gravity settling are included. Inlet flow can be accommodated, and high Mach number compressibility effects are corrected for approximately. Seven codes are described: (1) a code used to debug and plot body surface description data; (2) a code that processes the body surface data to yield the potential flow field; (3) a code that computes flow velocities at arrays of points in space; (4) a code that computes water drop trajectories from an array of points in space; (5) a code that computes water drop trajectories and fluxes to arbitrary target points; (6) a code that computes water drop trajectories tangent to the body; and (7) a code that produces stereo pair plots which include both the body and trajectories. Accuracy of the calculations is discussed, and trajectory calculation results are compared with prior calculations and with experimental data.

Full-scale computation for all the thermoelectric property parameters of half-Heusler compounds

DOE Office of Scientific and Technical Information (OSTI.GOV)

Hong, A. J.; Li, L.; He, R.

The thermoelectric performance of materials relies substantially on the band structures that determine the electronic and phononic transports, while the transport behaviors compete and counter-act for the power factor PF and figure-of-merit ZT. These issues make a full-scale computation of the whole set of thermoelectric parameters particularly attractive, while a calculation scheme of the electronic and phononic contributions to thermal conductivity remains yet challenging. In this work, we present a full-scale computation scheme based on the first-principles calculations by choosing a set of doped half- Heusler compounds as examples for illustration. The electronic structure is computed using the WIEN2k codemore » and the carrier relaxation times for electrons and holes are calculated using the Bardeen and Shockley’s deformation potential (DP) theory. The finite-temperature electronic transport is evaluated within the framework of Boltzmann transport theory. In sequence, the density functional perturbation combined with the quasi-harmonic approximation and the Klemens’ equation is implemented for calculating the lattice thermal conductivity of carrier-doped thermoelectric materials such as Tidoped NbFeSb compounds without losing a generality. The calculated results show good agreement with experimental data. Lastly, the present methodology represents an effective and powerful approach to calculate the whole set of thermoelectric properties for thermoelectric materials.« less

Positron collisions with acetylene calculated using the R-matrix with pseudo-states method

NASA Astrophysics Data System (ADS)

Zhang, Rui; Galiatsatos, Pavlos G.; Tennyson, Jonathan

2011-10-01

Eigenphase sums, total cross sections and differential cross sections are calculated for low-energy collisions of positrons with C2H2. The calculations demonstrate that the use of appropriate pseudo-state expansions very significantly improves the representation of this process giving both realistic eigenphases and cross sections. Differential cross sections are strongly forward peaked in agreement with the measurements. These calculations are computationally very demanding; even with improved procedures for matrix diagonalization, fully converged calculations are too expensive with current computer resources. Nonetheless, the calculations show clear evidence for the formation of a virtual state but no indication that acetylene actually binds a positron at its equilibrium geometry.

Arc program documentation

NASA Technical Reports Server (NTRS)

Mcmillan, J. D.

1976-01-01

A description of the input and output files and the data control cards for the altimeter residual computation (ARC) computer program is given. The program acts as the final altimeter preprocessor before the data is reformatted for external users. It calculates all parameters necessary for the computation of the altimeter observation residuals and the sea surface height. Mathematical models used for calculating tropospheric refraction, geoid height, tide height, ephemeris, and orbit geometry are described.

Identifying messaging completion in a parallel computer by checking for change in message received and transmitted count at each node

DOEpatents

Archer, Charles J [Rochester, MN; Hardwick, Camesha R [Fayetteville, NC; McCarthy, Patrick J [Rochester, MN; Wallenfelt, Brian P [Eden Prairie, MN

2009-06-23

Methods, parallel computers, and products are provided for identifying messaging completion on a parallel computer. The parallel computer includes a plurality of compute nodes, the compute nodes coupled for data communications by at least two independent data communications networks including a binary tree data communications network optimal for collective operations that organizes the nodes as a tree and a torus data communications network optimal for point to point operations that organizes the nodes as a torus. Embodiments include reading all counters at each node of the torus data communications network; calculating at each node a current node value in dependence upon the values read from the counters at each node; and determining for all nodes whether the current node value for each node is the same as a previously calculated node value for each node. If the current node is the same as the previously calculated node value for all nodes of the torus data communications network, embodiments include determining that messaging is complete and if the current node is not the same as the previously calculated node value for all nodes of the torus data communications network, embodiments include determining that messaging is currently incomplete.

Computing Realized Compound Yield with a Financial Calculator: A Note

ERIC Educational Resources Information Center

Moy, Ronald L.; Terregrossa, Ralph

2011-01-01

This note points out that realized compound yield (RCY) has a similar concept from capital budgeting; namely, modified internal rate of return. Recognizing this relationship makes it easier to teach the concept and allows students to easily compute RCY using a financial calculator.

Integration of Major Computer Program Packages into Experimental Courses: A Freshman Experience.

ERIC Educational Resources Information Center

Lipschitz, Irving

1981-01-01

Describes the use of the Gaussian 70 computer programs to carry out quantum chemical calculations, including single calculations, geometry, optimization, and potential surface scans. Includes a summary of student activities and benefits for students in an honors freshman chemistry course. (SK)

Computer Series, 36: Bits and Pieces, 13.

ERIC Educational Resources Information Center

Moore, John W.

1983-01-01

Eleven computer/calculator programs (most are available from authors) are described. Topics include visualizing molecular vibrations, dynamic nuclear magnetic resonance spectra of two-spin systems, programming utilities for Apple II Plus, gas chromatography simulation for TRS-80, infrared spectra analysis on a calculator, naming chemical…

Free Software and Multivariable Calculus

ERIC Educational Resources Information Center

Nord, Gail M.

2011-01-01

Calculators and computers make new modes of instruction possible; yet, at the same time they pose hardships for school districts and mathematics educators trying to incorporate technology with limited monetary resources. In the "Standards," a recommended classroom is one in which calculators, computers, courseware, and manipulative materials are…

Computer programs for axial flow compressor design

NASA Technical Reports Server (NTRS)

Carmody, R. H.; Creveling, H. F.

1969-01-01

Four computer programs examine effects of design parameters and indicate areas for research of multistage axial flow compressors. The programs provide information on velocity diagrams and stage-by-stage performance calculation, radial equilibrium of flow, radial distribution of total pressure, and off-design performance calculation.

GRAPE-4: A special-purpose computer for gravitational N-body problems

DOE Office of Scientific and Technical Information (OSTI.GOV)

Makino, Junichiro; Taiji, Makoto; Ebisuzaki, Toshikazu

1995-12-01

We describe GRAPE-4, a special-purpose computer for gravitational N-body simulations. In gravitational N-body simulations, almost all computing time is spent for the calculation of interaction between particles. GRAPE-4 is a specialized hardware to calculate the interaction between particles. It is used with a general-purpose host computer that performs all calculations other than the force calculation. With this architecture, it is relatively easy to realize a massively parallel system. In 1991, we developed the GRAPE-3 system with the peak speed equivalent to 14.4 Gflops. It consists of 48 custom pipelined processors. In 1992 we started the development of GRAPE-4. The GRAPE-4more » system will consist of 1920 custom pipeline chips. Each chip has the speed of 600 Mflops, when operated on 30 MHz clock. A prototype system with two custom LSIs has been completed July 1994, and the full system is now under manufacturing.« less

On the computation of molecular surface correlations for protein docking using fourier techniques.

PubMed

Sakk, Eric

2007-08-01

The computation of surface correlations using a variety of molecular models has been applied to the unbound protein docking problem. Because of the computational complexity involved in examining all possible molecular orientations, the fast Fourier transform (FFT) (a fast numerical implementation of the discrete Fourier transform (DFT)) is generally applied to minimize the number of calculations. This approach is rooted in the convolution theorem which allows one to inverse transform the product of two DFTs in order to perform the correlation calculation. However, such a DFT calculation results in a cyclic or "circular" correlation which, in general, does not lead to the same result as the linear correlation desired for the docking problem. In this work, we provide computational bounds for constructing molecular models used in the molecular surface correlation problem. The derived bounds are then shown to be consistent with various intuitive guidelines previously reported in the protein docking literature. Finally, these bounds are applied to different molecular models in order to investigate their effect on the correlation calculation.

Infinitely dilute partial molar properties of proteins from computer simulation.

PubMed

Ploetz, Elizabeth A; Smith, Paul E

2014-11-13

A detailed understanding of temperature and pressure effects on an infinitely dilute protein's conformational equilibrium requires knowledge of the corresponding infinitely dilute partial molar properties. Established molecular dynamics methodologies generally have not provided a way to calculate these properties without either a loss of thermodynamic rigor, the introduction of nonunique parameters, or a loss of information about which solute conformations specifically contributed to the output values. Here we implement a simple method that is thermodynamically rigorous and possesses none of the above disadvantages, and we report on the method's feasibility and computational demands. We calculate infinitely dilute partial molar properties for two proteins and attempt to distinguish the thermodynamic differences between a native and a denatured conformation of a designed miniprotein. We conclude that simple ensemble average properties can be calculated with very reasonable amounts of computational power. In contrast, properties corresponding to fluctuating quantities are computationally demanding to calculate precisely, although they can be obtained more easily by following the temperature and/or pressure dependence of the corresponding ensemble averages.

N(+)-N and O(+)-O interaction energies, dipole transition moments, and transport cross sections

NASA Technical Reports Server (NTRS)

Partridge, H.; Stallcop, J. R.

1986-01-01

Complete sets of ion-atom interaction energies have been computed for nitrogen and oxygen with accurate large scale structure calculations. The computed energies agree well with the accurate potential curves available from spectroscopic measurement. The state functions from the nitrogen calculations have been applied to determine the transition moment for all allowed dipole transitions. These results can be combined to compute a detailed radiation spectrum such as that required to define the highly nonequilibrium environment of aeroassisted orbital transfer vehicle (AOTV). The long-range interaction energies have been used to determine the ion-atom resonance charge exchange cross sections that are important for transport processes such as diffusion. A calculation to determine reliable transport properties for energies that include the AOTV temperature range from these computed properties is described.

Automated, computer-guided PASI measurements by digital image analysis versus conventional physicians' PASI calculations: study protocol for a comparative, single-centre, observational study.

PubMed

Fink, Christine; Uhlmann, Lorenz; Klose, Christina; Haenssle, Holger A

2018-05-17

Reliable and accurate assessment of severity in psoriasis is very important in order to meet indication criteria for initiation of systemic treatment or to evaluate treatment efficacy. The most acknowledged tool for measuring the extent of psoriatic skin changes is the Psoriasis Area and Severity Index (PASI). However, the calculation of PASI can be tedious and subjective and high intraobserver and interobserver variability is an important concern. Therefore, there is a great need for a standardised and objective method that guarantees a reproducible PASI calculation. Within this study we will investigate the precision and reproducibility of automated, computer-guided PASI measurements in comparison to trained physicians to address these limitations. Non-interventional analyses of PASI calculations by either physicians in a prospective versus retrospective setting or an automated computer-guided algorithm in 120 patients with plaque psoriasis. All retrospective PASI calculations by physicians or by the computer algorithm are based on total body digital images. The primary objective of this study is comparison of automated computer-guided PASI measurements by means of digital image analysis versus conventional, prospective or retrospective physicians' PASI assessments. Secondary endpoints include (1) the assessment of physicians' interobserver variance in PASI calculations, (2) the assessment of physicians' intraobserver variance in PASI assessments of the same patients' images after a time interval of at least 4 weeks, (3) the assessment of the deviation between physicians' prospective versus retrospective PASI calculations, and (4) the reproducibility of automated computer-guided PASI measurements by assessment of two sets of total body digital images of the same patients taken at one time point. Ethical approval was provided by the Ethics Committee of the Medical Faculty of the University of Heidelberg (ethics approval number S-379/2016). DRKS00011818; Results. © Article author(s) (or their employer(s) unless otherwise stated in the text of the article) 2018. All rights reserved. No commercial use is permitted unless otherwise expressly granted.

An introduction to best practices in free energy calculations.

PubMed

Shirts, Michael R; Mobley, David L

2013-01-01

Free energy calculations are extremely useful for investigating small-molecule biophysical properties such as protein-ligand binding affinities and partition coefficients. However, these calculations are also notoriously difficult to implement correctly. In this chapter, we review standard methods for computing free energy via simulation, discussing current best practices and examining potential pitfalls for computational researchers performing them for the first time. We include a variety of examples and tips for how to set up and conduct these calculations, including applications to relative binding affinities and small-molecule solvation free energies.

Practical Calculation of Second-order Supersonic Flow past Nonlifting Bodies of Revolution

NASA Technical Reports Server (NTRS)

Van Dyke, Milton D

1952-01-01

Calculation of second-order supersonic flow past bodies of revolution at zero angle of attack is described in detail, and reduced to routine computation. Use of an approximate tangency condition is shown to increase the accuracy for bodies with corners. Tables of basic functions and standard computing forms are presented. The procedure is summarized so that one can apply it without necessarily understanding the details of the theory. A sample calculation is given, and several examples are compared with solutions calculated by the method of characteristics.

Assessment of three-dimensional inviscid codes and loss calculations for turbine aerodynamic computations

NASA Technical Reports Server (NTRS)

Povinelli, L. A.

1984-01-01

An assessment of several three dimensional inviscid turbine aerodynamic computer codes and loss models used at the NASA Lewis Research Center is presented. Five flow situations are examined, for which both experimental data and computational results are available. The five flows form a basis for the evaluation of the computational procedures. It was concluded that stator flows may be calculated with a high degree of accuracy, whereas, rotor flow fields are less accurately determined. Exploitation of contouring, learning, bowing, and sweeping will require a three dimensional viscous analysis technique.

Fast computation of high energy elastic collision scattering angle for electric propulsion plume simulation

NASA Astrophysics Data System (ADS)

Araki, Samuel J.

2016-11-01

In the plumes of Hall thrusters and ion thrusters, high energy ions experience elastic collisions with slow neutral atoms. These collisions involve a process of momentum exchange, altering the initial velocity vectors of the collision pair. In addition to the momentum exchange process, ions and atoms can exchange electrons, resulting in slow charge-exchange ions and fast atoms. In these simulations, it is particularly important to accurately perform computations of ion-atom elastic collisions in determining the plume current profile and assessing the integration of spacecraft components. The existing models are currently capable of accurate calculation but are not fast enough such that the calculation can be a bottleneck of plume simulations. This study investigates methods to accelerate an ion-atom elastic collision calculation that includes both momentum- and charge-exchange processes. The scattering angles are pre-computed through a classical approach with ab initio spin-orbit free potential and are stored in a two-dimensional array as functions of impact parameter and energy. When performing a collision calculation for an ion-atom pair, the scattering angle is computed by a table lookup and multiple linear interpolations, given the relative energy and randomly determined impact parameter. In order to further accelerate the calculations, the number of collision calculations is reduced by properly defining two cut-off cross-sections for the elastic scattering. In the MCC method, the target atom needs to be sampled; however, it is confirmed that initial target atom velocity does not play a significant role in typical electric propulsion plume simulations such that the sampling process is unnecessary. With these implementations, the computational run-time to perform a collision calculation is reduced significantly compared to previous methods, while retaining the accuracy of the high fidelity models.

A computer program for calculating symmetrical aerodynamic characteristics and lateral-directional stability derivatives of wing-body combinations with blowing jets

NASA Technical Reports Server (NTRS)

Lan, C. E.; Mehrotra, S. C.; Fox, C. H., Jr.

1978-01-01

The necessary information for using a computer program to calculate the aerodynamic characteristics under symmetrical flight conditions and the lateral-directional stability derivatives of wing-body combinations with upper-surface-blowing (USB) or over-wing-blowing (OWB) jets are described. The following new features were added to the program: (1) a fuselage of arbitrary body of revolution has been included. The effect of wing-body interference can now be investigated, and (2) all nine lateral-directional stability derivatives can be calculated. The program is written in FORTRAN language and runs on CDC Cyber 175 and Honeywell 66/60 computers.

Calculation of recirculating flow behind flame-holders

NASA Astrophysics Data System (ADS)

Zeng, Q.; Sheng, Y.; Zhou, Q.

1985-10-01

Adoptability of standard K-epsilon turbulence model for numerical calculation of recirculating flow is discussed. Many computations of recirculating flows behind bluff-bodies used as flame-holders in afterburner of aeroengine have been completed. Blocking-off method to treat the incline walls of the flame-holder gives good results. In isothermal recirculating flows the flame-holder wall is assumed to be isolated. Therefore, it is possible to remove the inactive zone from the calculation domain in programming to save computer time. The computation for a V-shaped flame-holder exhibits an interesting phenomenon that the recirculation zone extends to the cavity of the flame-holder.

Analytical effective tensor for flow-through composites

DOEpatents

Sviercoski, Rosangela De Fatima [Los Alamos, NM

2012-06-19

A machine, method and computer-usable medium for modeling an average flow of a substance through a composite material. Such a modeling includes an analytical calculation of an effective tensor K.sup.a suitable for use with a variety of media. The analytical calculation corresponds to an approximation to the tensor K, and follows by first computing the diagonal values, and then identifying symmetries of the heterogeneity distribution. Additional calculations include determining the center of mass of the heterogeneous cell and its angle according to a defined Cartesian system, and utilizing this angle into a rotation formula to compute the off-diagonal values and determining its sign.

Employing OpenCL to Accelerate Ab Initio Calculations on Graphics Processing Units.

PubMed

Kussmann, Jörg; Ochsenfeld, Christian

2017-06-13

We present an extension of our graphics processing units (GPU)-accelerated quantum chemistry package to employ OpenCL compute kernels, which can be executed on a wide range of computing devices like CPUs, Intel Xeon Phi, and AMD GPUs. Here, we focus on the use of AMD GPUs and discuss differences as compared to CUDA-based calculations on NVIDIA GPUs. First illustrative timings are presented for hybrid density functional theory calculations using serial as well as parallel compute environments. The results show that AMD GPUs are as fast or faster than comparable NVIDIA GPUs and provide a viable alternative for quantum chemical applications.

Little Package, Big Deal.

ERIC Educational Resources Information Center

Campbell, Joseph K.

1979-01-01

Describes New York State's extension experience in using the programable calculator, a portable pocket-size computer, to solve many of the problems that central computers now handle. Subscription services to programs written for the Texas Instruments TI-59 programable calculator are provided by both Cornell and Iowa State Universities. (MF)

The Variation Theorem Applied to H-2+: A Simple Quantum Chemistry Computer Project

ERIC Educational Resources Information Center

Robiette, Alan G.

1975-01-01

Describes a student project which requires limited knowledge of Fortran and only minimal computing resources. The results illustrate such important principles of quantum mechanics as the variation theorem and the virial theorem. Presents sample calculations and the subprogram for energy calculations. (GS)

Algorithm Calculates Cumulative Poisson Distribution

NASA Technical Reports Server (NTRS)

Bowerman, Paul N.; Nolty, Robert C.; Scheuer, Ernest M.

1992-01-01

Algorithm calculates accurate values of cumulative Poisson distribution under conditions where other algorithms fail because numbers are so small (underflow) or so large (overflow) that computer cannot process them. Factors inserted temporarily to prevent underflow and overflow. Implemented in CUMPOIS computer program described in "Cumulative Poisson Distribution Program" (NPO-17714).

Computer Series, 37: Bits and Pieces, 14.

ERIC Educational Resources Information Center

Moore, John W., Ed.

1983-01-01

Thirteen computer/calculator programs (available from authors) are described. These include: representation of molecules as 3-D models; animated 3-D graphical display of line drawings of molecules; principles of Fourier-transform nuclear magnetic resonance; tutorial program for pH calculation; balancing chemical reactions using a hand-held…

Design Optimization Programmable Calculators versus Campus Computers.

ERIC Educational Resources Information Center

Savage, Michael

1982-01-01

A hypothetical design optimization problem and technical information on the three design parameters are presented. Although this nested iteration problem can be solved on a computer (flow diagram provided), this article suggests that several hand held calculators can be used to perform the same design iteration. (SK)

Ridge: a computer program for calculating ridge regression estimates

Treesearch

Donald E. Hilt; Donald W. Seegrist

1977-01-01

Least-squares coefficients for multiple-regression models may be unstable when the independent variables are highly correlated. Ridge regression is a biased estimation procedure that produces stable estimates of the coefficients. Ridge regression is discussed, and a computer program for calculating the ridge coefficients is presented.

The Impact of Monte Carlo Dose Calculations on Intensity-Modulated Radiation Therapy

NASA Astrophysics Data System (ADS)

Siebers, J. V.; Keall, P. J.; Mohan, R.

The effect of dose calculation accuracy for IMRT was studied by comparing different dose calculation algorithms. A head and neck IMRT plan was optimized using a superposition dose calculation algorithm. Dose was re-computed for the optimized plan using both Monte Carlo and pencil beam dose calculation algorithms to generate patient and phantom dose distributions. Tumor control probabilities (TCP) and normal tissue complication probabilities (NTCP) were computed to estimate the plan outcome. For the treatment plan studied, Monte Carlo best reproduces phantom dose measurements, the TCP was slightly lower than the superposition and pencil beam results, and the NTCP values differed little.

SWB-A modified Thornthwaite-Mather Soil-Water-Balance code for estimating groundwater recharge

USGS Publications Warehouse

Westenbroek, S.M.; Kelson, V.A.; Dripps, W.R.; Hunt, R.J.; Bradbury, K.R.

2010-01-01

A Soil-Water-Balance (SWB) computer code has been developed to calculate spatial and temporal variations in groundwater recharge. The SWB model calculates recharge by use of commonly available geographic information system (GIS) data layers in combination with tabular climatological data. The code is based on a modified Thornthwaite-Mather soil-water-balance approach, with components of the soil-water balance calculated at a daily timestep. Recharge calculations are made on a rectangular grid of computational elements that may be easily imported into a regional groundwater-flow model. Recharge estimates calculated by the code may be output as daily, monthly, or annual values.

Accuracy of manual QRS duration assessment: its importance in patient selection for cardiac resynchronization and implantable cardioverter defibrillator therapy.

PubMed

Tomlinson, David R; Bashir, Yaver; Betts, Timothy R; Rajappan, Kim

2009-05-01

Patients with left ventricular systolic dysfunction and electrocardiographic QRS duration (QRSd) >or=120 ms may obtain symptomatic and prognostic benefits from cardiac resynchronization therapy (CRT). However, clinical trials do not describe the methods used to measure QRSd. We investigated the effect of electrocardiogram (ECG) display format and paper speed on the accuracy of manual QRSd assessment and concordance of manual QRSd with computer-calculated mean and maximal QRSd. Six cardiologists undertook QRSd measurements on ECGs, with computer-calculated mean QRSd close to 120 ms. Display formats were 12-lead, 6-limb, and 6-precordial leads, each at 25 and 50 mm/s. When the computer-calculated mean was used to define QRSd, manual assessment demonstrated 97 and 83% concordance at categorizing QRSd as < and >or=120 ms, respectively. Using the computer-calculated maximal QRSd, manual assessment demonstrated 83% concordance when QRSd was <120 ms and 19% concordance when QRSd was >or=120 ms. The six-precordial lead format demonstrated significantly less intra and inter-observer variabilities than the 12-lead, but this did not improve concordance rates. Manual QRSd assessments demonstrate significant variability, and concordance with computer-calculated measurement depends on whether QRSd is defined as the mean or maximal value. Consensus is required both on the most appropriate definition of QRSd and its measurement.

Critical Analysis of Cluster Models and Exchange-Correlation Functionals for Calculating Magnetic Shielding in Molecular Solids.

PubMed

Holmes, Sean T; Iuliucci, Robbie J; Mueller, Karl T; Dybowski, Cecil

2015-11-10

Calculations of the principal components of magnetic-shielding tensors in crystalline solids require the inclusion of the effects of lattice structure on the local electronic environment to obtain significant agreement with experimental NMR measurements. We assess periodic (GIPAW) and GIAO/symmetry-adapted cluster (SAC) models for computing magnetic-shielding tensors by calculations on a test set containing 72 insulating molecular solids, with a total of 393 principal components of chemical-shift tensors from 13C, 15N, 19F, and 31P sites. When clusters are carefully designed to represent the local solid-state environment and when periodic calculations include sufficient variability, both methods predict magnetic-shielding tensors that agree well with experimental chemical-shift values, demonstrating the correspondence of the two computational techniques. At the basis-set limit, we find that the small differences in the computed values have no statistical significance for three of the four nuclides considered. Subsequently, we explore the effects of additional DFT methods available only with the GIAO/cluster approach, particularly the use of hybrid-GGA functionals, meta-GGA functionals, and hybrid meta-GGA functionals that demonstrate improved agreement in calculations on symmetry-adapted clusters. We demonstrate that meta-GGA functionals improve computed NMR parameters over those obtained by GGA functionals in all cases, and that hybrid functionals improve computed results over the respective pure DFT functional for all nuclides except 15N.

Development of Quantum Chemical Method to Calculate Half Maximal Inhibitory Concentration (IC50 ).

PubMed

Bag, Arijit; Ghorai, Pradip Kr

2016-05-01

Till date theoretical calculation of the half maximal inhibitory concentration (IC50 ) of a compound is based on different Quantitative Structure Activity Relationship (QSAR) models which are empirical methods. By using the Cheng-Prusoff equation it may be possible to compute IC50 , but this will be computationally very expensive as it requires explicit calculation of binding free energy of an inhibitor with respective protein or enzyme. In this article, for the first time we report an ab initio method to compute IC50 of a compound based only on the inhibitor itself where the effect of the protein is reflected through a proportionality constant. By using basic enzyme inhibition kinetics and thermodynamic relations, we derive an expression of IC50 in terms of hydrophobicity, electric dipole moment (μ) and reactivity descriptor (ω) of an inhibitor. We implement this theory to compute IC50 of 15 HIV-1 capsid inhibitors and compared them with experimental results and available other QASR based empirical results. Calculated values using our method are in very good agreement with the experimental values compared to the values calculated using other methods. © 2016 WILEY-VCH Verlag GmbH & Co. KGaA, Weinheim.

A computer program for the calculation of laminar and turbulent boundary layer flows

NASA Technical Reports Server (NTRS)

Dwyer, H. A.; Doss, E. D.; Goldman, A. L.

1972-01-01

The results are presented of a study to produce a computer program to calculate laminar and turbulent boundary layer flows. The program is capable of calculating the following types of flow: (1) incompressible or compressible, (2) two dimensional or axisymmetric, and (3) flows with significant transverse curvature. Also, the program can handle a large variety of boundary conditions, such as blowing or suction, arbitrary temperature distributions and arbitrary wall heat fluxes. The program has been specialized to the calculation of equilibrium air flows and all of the thermodynamic and transport properties used are for air. For the turbulent transport properties, the eddy viscosity approach has been used. Although the eddy viscosity models are semi-empirical, the model employed in the program has corrections for pressure gradients, suction and blowing and compressibility. The basic method of approach is to put the equations of motion into a finite difference form and then solve them by use of a digital computer. The program is written in FORTRAN 4 and requires small amounts of computer time on most scientific machines. For example, most laminar flows can be calculated in less than one minute of machine time, while turbulent flows usually require three or four minutes.

Calculation of Water Drop Trajectories to and About Arbitrary Three-Dimensional Bodies in Potential Airflow

NASA Technical Reports Server (NTRS)

Norment, H. G.

1980-01-01

Calculations can be performed for any atmospheric conditions and for all water drop sizes, from the smallest cloud droplet to large raindrops. Any subsonic, external, non-lifting flow can be accommodated; flow into, but not through, inlets also can be simulated. Experimental water drop drag relations are used in the water drop equations of motion and effects of gravity settling are included. Seven codes are described: (1) a code used to debug and plot body surface description data; (2) a code that processes the body surface data to yield the potential flow field; (3) a code that computes flow velocities at arrays of points in space; (4) a code that computes water drop trajectories from an array of points in space; (5) a code that computes water drop trajectories and fluxes to arbitrary target points; (6) a code that computes water drop trajectories tangent to the body; and (7) a code that produces stereo pair plots which include both the body and trajectories. Code descriptions include operating instructions, card inputs and printouts for example problems, and listing of the FORTRAN codes. Accuracy of the calculations is discussed, and trajectory calculation results are compared with prior calculations and with experimental data.

A first-principle calculation of the XANES spectrum of Cu2+ in water

NASA Astrophysics Data System (ADS)

La Penna, G.; Minicozzi, V.; Morante, S.; Rossi, G. C.; Stellato, F.

2015-09-01

The progress in high performance computing we are witnessing today offers the possibility of accurate electron density calculations of systems in realistic physico-chemical conditions. In this paper, we present a strategy aimed at performing a first-principle computation of the low energy part of the X-ray Absorption Spectroscopy (XAS) spectrum based on the density functional theory calculation of the electronic potential. To test its effectiveness, we apply the method to the computation of the X-ray absorption near edge structure part of the XAS spectrum in the paradigmatic, but simple case of Cu2+ in water. In order to keep into account the effect of the metal site structure fluctuations in determining the experimental signal, the theoretical spectrum is evaluated as the average over the computed spectra of a statistically significant number of simulated metal site configurations. The comparison of experimental data with theoretical calculations suggests that Cu2+ lives preferentially in a square-pyramidal geometry. The remarkable success of this approach in the interpretation of XAS data makes us optimistic about the possibility of extending the computational strategy we have outlined to the more interesting case of molecules of biological relevance bound to transition metal ions.

The application of the large particles method of numerical modeling of the process of carbonic nanostructures synthesis in plasma

NASA Astrophysics Data System (ADS)

Abramov, G. V.; Gavrilov, A. N.

2018-03-01

The article deals with the numerical solution of the mathematical model of the particles motion and interaction in multicomponent plasma by the example of electric arc synthesis of carbon nanostructures. The high order of the particles and the number of their interactions requires a significant input of machine resources and time for calculations. Application of the large particles method makes it possible to reduce the amount of computation and the requirements for hardware resources without affecting the accuracy of numerical calculations. The use of technology of GPGPU parallel computing using the Nvidia CUDA technology allows organizing all General purpose computation on the basis of the graphical processor graphics card. The comparative analysis of different approaches to parallelization of computations to speed up calculations with the choice of the algorithm in which to calculate the accuracy of the solution shared memory is used. Numerical study of the influence of particles density in the macro particle on the motion parameters and the total number of particle collisions in the plasma for different modes of synthesis has been carried out. The rational range of the coherence coefficient of particle in the macro particle is computed.

Boundary condition computational procedures for inviscid, supersonic steady flow field calculations

NASA Technical Reports Server (NTRS)

Abbett, M. J.

1971-01-01

Results are given of a comparative study of numerical procedures for computing solid wall boundary points in supersonic inviscid flow calculatons. Twenty five different calculation procedures were tested on two sample problems: a simple expansion wave and a simple compression (two-dimensional steady flow). A simple calculation procedure was developed. The merits and shortcomings of the various procedures are discussed, along with complications for three-dimensional and time-dependent flows.

Gravitational field calculations on a dynamic lattice by distributed computing.

NASA Astrophysics Data System (ADS)

Mähönen, P.; Punkka, V.

A new method of calculating numerically time evolution of a gravitational field in general relativity is introduced. Vierbein (tetrad) formalism, dynamic lattice and massively parallelized computation are suggested as they are expected to speed up the calculations considerably and facilitate the solution of problems previously considered too hard to be solved, such as the time evolution of a system consisting of two or more black holes or the structure of worm holes.

Gravitation Field Calculations on a Dynamic Lattice by Distributed Computing

NASA Astrophysics Data System (ADS)

Mähönen, Petri; Punkka, Veikko

A new method of calculating numerically time evolution of a gravitational field in General Relatity is introduced. Vierbein (tetrad) formalism, dynamic lattice and massively parallelized computation are suggested as they are expected to speed up the calculations considerably and facilitate the solution of problems previously considered too hard to be solved, such as the time evolution of a system consisting of two or more black holes or the structure of worm holes.

Computation Methods,

DTIC Science & Technology

1980-03-01

TI - 59 Programmable Calculator and is...Compute r(6.3) ENTER PRESS DISPLAY [2nd] [Pgm] 11 r 6.3 [A] 201.8132752 Thus, r(6.3) =201.8132752 14 GAMMA FUNCTION; LISTING FOR TI - 59 PROGRAMMABLE CALCULATOR LOC...2 .¢ 0 2 (xo 2 o )[.2.- ; ’ .€ +Q ( x{o[ . - 0 1_, 02+ 1.0] +y)(k󈧙 t)+ i [_.- . ’ "€ 32 . ..V. I- TI-59 METHOD (ML-09) The TI - 59 Programmable Calculator

Investigation of Molecule-Surface Interactions With Overtone Absorption Spectroscopy and Computational Methods

DTIC Science & Technology

2010-11-01

method at a fraction of the computational cost . The overtone frequency serves as the bridge between the molecule-surface interaction model and...the computational cost of utilizing higher levels of theory such as MP2. The second task is the calculation of absorption frequencies as a function...the methyl C-H bonds, and n\\ and inn are the carbon and hydrogen atomic masses, respectively. The calculation of the fundamental and overtone

The Multi-Step CADIS method for shutdown dose rate calculations and uncertainty propagation

DOE Office of Scientific and Technical Information (OSTI.GOV)

Ibrahim, Ahmad M.; Peplow, Douglas E.; Grove, Robert E.

2015-12-01

Shutdown dose rate (SDDR) analysis requires (a) a neutron transport calculation to estimate neutron flux fields, (b) an activation calculation to compute radionuclide inventories and associated photon sources, and (c) a photon transport calculation to estimate final SDDR. In some applications, accurate full-scale Monte Carlo (MC) SDDR simulations are needed for very large systems with massive amounts of shielding materials. However, these simulations are impractical because calculation of space- and energy-dependent neutron fluxes throughout the structural materials is needed to estimate distribution of radioisotopes causing the SDDR. Biasing the neutron MC calculation using an importance function is not simple becausemore » it is difficult to explicitly express the response function, which depends on subsequent computational steps. Furthermore, the typical SDDR calculations do not consider how uncertainties in MC neutron calculation impact SDDR uncertainty, even though MC neutron calculation uncertainties usually dominate SDDR uncertainty.« less

75 FR 75961 - Notice of Implementation of the Wind Erosion Prediction System for Soil Erodibility System...

Federal Register 2010, 2011, 2012, 2013, 2014

2010-12-07

... Wind Erosion Prediction System for Soil Erodibility System Calculations for the Natural Resources... Erosion Prediction System (WEPS) for soil erodibility system calculations scheduled for implementation for... computer model is a process-based, daily time-step computer model that predicts soil erosion via simulation...

A Monte Carlo Simulation of Brownian Motion in the Freshman Laboratory

ERIC Educational Resources Information Center

Anger, C. D.; Prescott, J. R.

1970-01-01

Describes a dry- lab" experiment for the college freshman laboratory, in which the essential features of Browian motion are given principles, using the Monte Carlo technique. Calculations principles, using the Monte Carlo technique. Calculations are carried out by a computation sheme based on computer language. Bibliography. (LC)

Computer program determines chemical composition of physical system at equilibrium

NASA Technical Reports Server (NTRS)

Kwong, S. S.

1966-01-01

FORTRAN 4 digital computer program calculates equilibrium composition of complex, multiphase chemical systems. This is a free energy minimization method with solution of the problem reduced to mathematical operations, without concern for the chemistry involved. Also certain thermodynamic properties are determined as byproducts of the main calculations.

20 CFR 404.275 - How is an automatic cost-of-living increase calculated?

Code of Federal Regulations, 2010 CFR

2010-04-01

... calculated? 404.275 Section 404.275 Employees' Benefits SOCIAL SECURITY ADMINISTRATION FEDERAL OLD-AGE, SURVIVORS AND DISABILITY INSURANCE (1950- ) Computing Primary Insurance Amounts Cost-Of-Living Increases... compute the average of the CPI for the quarters that begin and end the measuring period by adding the...

Teaching Mental Computation Strategies in Early Mathematics

ERIC Educational Resources Information Center

Heirdsfield, Ann Margaret

2011-01-01

Mental computation--that is, calculating in the head--is a relatively new topic in mathematics curricula for primary-age children. It is an important skill because it enables children to learn more deeply how numbers work, make decisions about procedures, and create strategies for calculating, thus promoting number sense--a well-developed…

GRAPE-5: A Special-Purpose Computer for N-Body Simulations

NASA Astrophysics Data System (ADS)

Kawai, Atsushi; Fukushige, Toshiyuki; Makino, Junichiro; Taiji, Makoto

2000-08-01

We have developed a special-purpose computer for gravitational many-body simulations, GRAPE-5. GRAPE-5 accelerates the force calculation which dominates the calculation cost of the simulation. All other calculations, such as the time integration of orbits, are performed on a general-purpose computer (host computer) connected to GRAPE-5. A GRAPE-5 board consists of eight custom pipeline chips (G5 chip) and its peak performance is 38.4 Gflops. GRAPE-5 is the successor of GRAPE-3. The differences between GRAPE-5 and GRAPE-3 are: (1) The newly developed G5 chip contains two pipelines operating at 80 MHz, while the GRAPE chip, which was used for GRAPE-3, had one at 20 MHz. The calculation speed of GRAPE-5 is 8-times faster than that of GRAPE-3. (2) The GRAPE-5 board adopted a PCI bus as the interface to the host computer instead of VME of GRAPE-3, resulting in a communication speed one order of magnitude faster. (3) In addition to the pure 1/r potential, the G5 chip can calculate forces with arbitrary cutoff functions, so that it can be applied to the Ewald or P3M methods. (4) The pairwise force calculated on GRAPE-5 is about 10-times more accurate than that on GRAPE-3. On one GRAPE-5 board, one timestep with a direct summation algorithm takes 14 (N/128 k)2 seconds. With the Barnes-Hut tree algorithm (theta = 0.75), one timestep can be done in 15 (N/106) seconds.

Development and Validation of a New Fallout Transport Method Using Variable Spectral Winds

NASA Astrophysics Data System (ADS)

Hopkins, Arthur Thomas

A new method has been developed to incorporate variable winds into fallout transport calculations. The method uses spectral coefficients derived by the National Meteorological Center. Wind vector components are computed with the coefficients along the trajectories of falling particles. Spectral winds are used in the two-step method to compute dose rate on the ground, downwind of a nuclear cloud. First, the hotline is located by computing trajectories of particles from an initial, stabilized cloud, through spectral winds, to the ground. The connection of particle landing points is the hotline. Second, dose rate on and around the hotline is computed by analytically smearing the falling cloud's activity along the ground. The feasibility of using specgtral winds for fallout particle transport was validated by computing Mount St. Helens ashfall locations and comparing calculations to fallout data. In addition, an ashfall equation was derived for computing volcanic ash mass/area on the ground. Ashfall data and the ashfall equation were used to back-calculate an aggregated particle size distribution for the Mount St. Helens eruption cloud. Further validation was performed by comparing computed and actual trajectories of a high explosive dust cloud (DIRECT COURSE). Using an error propagation formula, it was determined that uncertainties in spectral wind components produce less than four percent of the total dose rate variance. In summary, this research demonstrated the feasibility of using spectral coefficients for fallout transport calculations, developed a two-step smearing model to treat variable winds, and showed that uncertainties in spectral winds do not contribute significantly to the error in computed dose rate.

Prediction of electronic structure of organic radicaloid anions using efficient, economical multireference gradient approach.

PubMed

Chattopadhyay, Sudip; Chaudhuri, Rajat K; Freed, Karl F

2011-04-28

The improved virtual orbital-complete active space configuration interaction (IVO-CASCI) method enables an economical and reasonably accurate treatment of static correlation in systems with significant multireference character, even when using a moderate basis set. This IVO-CASCI method supplants the computationally more demanding complete active space self-consistent field (CASSCF) method by producing comparable accuracy with diminished computational effort because the IVO-CASCI approach does not require additional iterations beyond an initial SCF calculation, nor does it encounter convergence difficulties or multiple solutions that may be found in CASSCF calculations. Our IVO-CASCI analytical gradient approach is applied to compute the equilibrium geometry for the ground and lowest excited state(s) of the theoretically very challenging 2,6-pyridyne, 1,2,3-tridehydrobenzene and 1,3,5-tridehydrobenzene anionic systems for which experiments are lacking, accurate quantum calculations are almost completely absent, and commonly used calculations based on single reference configurations fail to provide reasonable results. Hence, the computational complexity provides an excellent test for the efficacy of multireference methods. The present work clearly illustrates that the IVO-CASCI analytical gradient method provides a good description of the complicated electronic quasi-degeneracies during the geometry optimization process for the radicaloid anions. The IVO-CASCI treatment produces almost identical geometries as the CASSCF calculations (performed for this study) at a fraction of the computational labor. Adiabatic energy gaps to low lying excited states likewise emerge from the IVO-CASCI and CASSCF methods as very similar. We also provide harmonic vibrational frequencies to demonstrate the stability of the computed geometries.

The Old Computers' Home.

ERIC Educational Resources Information Center

Angier, Natalie

1983-01-01

The Computer Museum in Marlborough, Massachusetts houses old and not-so-old calculators, famous old computers and parts of computers, photographs and assorted memorabilia, computer-generated murals, and even a computer made of Tinkertoys that plays tick-tack-toe. The development of the museum and selected exhibits is described. (Author/JN)

Development of a computer code for calculating the steady super/hypersonic inviscid flow around real configurations. Volume 1: Computational technique

NASA Technical Reports Server (NTRS)

Marconi, F.; Salas, M.; Yaeger, L.

1976-01-01

A numerical procedure has been developed to compute the inviscid super/hypersonic flow field about complex vehicle geometries accurately and efficiently. A second order accurate finite difference scheme is used to integrate the three dimensional Euler equations in regions of continuous flow, while all shock waves are computed as discontinuities via the Rankine Hugoniot jump conditions. Conformal mappings are used to develop a computational grid. The effects of blunt nose entropy layers are computed in detail. Real gas effects for equilibrium air are included using curve fits of Mollier charts. Typical calculated results for shuttle orbiter, hypersonic transport, and supersonic aircraft configurations are included to demonstrate the usefulness of this tool.

Hypergraph partitioning implementation for parallelizing matrix-vector multiplication using CUDA GPU-based parallel computing

NASA Astrophysics Data System (ADS)

Murni, Bustamam, A.; Ernastuti, Handhika, T.; Kerami, D.

2017-07-01

Calculation of the matrix-vector multiplication in the real-world problems often involves large matrix with arbitrary size. Therefore, parallelization is needed to speed up the calculation process that usually takes a long time. Graph partitioning techniques that have been discussed in the previous studies cannot be used to complete the parallelized calculation of matrix-vector multiplication with arbitrary size. This is due to the assumption of graph partitioning techniques that can only solve the square and symmetric matrix. Hypergraph partitioning techniques will overcome the shortcomings of the graph partitioning technique. This paper addresses the efficient parallelization of matrix-vector multiplication through hypergraph partitioning techniques using CUDA GPU-based parallel computing. CUDA (compute unified device architecture) is a parallel computing platform and programming model that was created by NVIDIA and implemented by the GPU (graphics processing unit).

Symbolic-Graphical Calculators: Teaching Tools for Mathematics.

ERIC Educational Resources Information Center

Dick, Thomas P.

1992-01-01

Explores the role that symbolic-graphical calculators can play in the current calls for reform in the mathematics curriculum. Discusses symbolic calculators and graphing calculators in relation to problem solving, computational skills, and mathematics instruction. (MDH)

Comparison of measured temperatures, thermal stresses and creep residues with predictions on a built-up titanium structure

NASA Technical Reports Server (NTRS)

Jenkins, Jerald M.

1987-01-01

Temperature, thermal stresses, and residual creep stresses were studied by comparing laboratory values measured on a built-up titanium structure with values calculated from finite-element models. Several such models were used to examine the relationship between computational thermal stresses and thermal stresses measured on a built-up structure. Element suitability, element density, and computational temperature discrepancies were studied to determine their impact on measured and calculated thermal stress. The optimum number of elements is established from a balance between element density and suitable safety margins, such that the answer is acceptably safe yet is economical from a computational viewpoint. It is noted that situations exist where relatively small excursions of calculated temperatures from measured values result in far more than proportional increases in thermal stress values. Measured residual stresses due to creep significantly exceeded the values computed by the piecewise linear elastic strain analogy approach. The most important element in the computation is the correct definition of the creep law. Computational methodology advances in predicting residual stresses due to creep require significantly more viscoelastic material characterization.

Modified Laser and Thermos cell calculations on microcomputers

DOE Office of Scientific and Technical Information (OSTI.GOV)

Shapiro, A.; Huria, H.C.

1987-01-01

In the course of designing and operating nuclear reactors, many fuel pin cell calculations are required to obtain homogenized cell cross sections as a function of burnup. In the interest of convenience and cost, it would be very desirable to be able to make such calculations on microcomputers. In addition, such a microcomputer code would be very helpful for educational course work in reactor computations. To establish the feasibility of making detailed cell calculations on a microcomputer, a mainframe cell code was compiled and run on a microcomputer. The computer code Laser, originally written in Fortran IV for the IBM-7090more » class of mainframe computers, is a cylindrical, one-dimensional, multigroup lattice cell program that includes burnup. It is based on the MUFT code for epithermal and fast group calculations, and Thermos for the thermal calculations. There are 50 fast and epithermal groups and 35 thermal groups. Resonances are calculated assuming a homogeneous system and then corrected for self-shielding, Dancoff, and Doppler by self-shielding factors. The Laser code was converted to run on a microcomputer. In addition, the Thermos portion of Laser was extracted and compiled separately to have available a stand alone thermal code.« less

DOE Office of Scientific and Technical Information (OSTI.GOV)

Kristin Persson

Computed materials data using density functional theory calculations. These calculations determine the electronic structure of bulk materials by solving approximations to the Schrodinger equation. For more information, see https://materialsproject.org/docs/calculations

Correlation energy extrapolation by many-body expansion

DOE PAGES

Boschen, Jeffery S.; Theis, Daniel; Ruedenberg, Klaus; ...

2017-01-09

Accounting for electron correlation is required for high accuracy calculations of molecular energies. The full configuration interaction (CI) approach can fully capture the electron correlation within a given basis, but it does so at a computational expense that is impractical for all but the smallest chemical systems. In this work, a new methodology is presented to approximate configuration interaction calculations at a reduced computational expense and memory requirement, namely, the correlation energy extrapolation by many-body expansion (CEEMBE). This method combines a MBE approximation of the CI energy with an extrapolated correction obtained from CI calculations using subsets of the virtualmore » orbitals. The extrapolation approach is inspired by, and analogous to, the method of correlation energy extrapolation by intrinsic scaling. Benchmark calculations of the new method are performed on diatomic fluorine and ozone. Finally, the method consistently achieves agreement with CI calculations to within a few mhartree and often achieves agreement to within ~1 millihartree or less, while requiring significantly less computational resources.« less

Correlation energy extrapolation by many-body expansion

DOE Office of Scientific and Technical Information (OSTI.GOV)

Boschen, Jeffery S.; Theis, Daniel; Ruedenberg, Klaus

Accounting for electron correlation is required for high accuracy calculations of molecular energies. The full configuration interaction (CI) approach can fully capture the electron correlation within a given basis, but it does so at a computational expense that is impractical for all but the smallest chemical systems. In this work, a new methodology is presented to approximate configuration interaction calculations at a reduced computational expense and memory requirement, namely, the correlation energy extrapolation by many-body expansion (CEEMBE). This method combines a MBE approximation of the CI energy with an extrapolated correction obtained from CI calculations using subsets of the virtualmore » orbitals. The extrapolation approach is inspired by, and analogous to, the method of correlation energy extrapolation by intrinsic scaling. Benchmark calculations of the new method are performed on diatomic fluorine and ozone. Finally, the method consistently achieves agreement with CI calculations to within a few mhartree and often achieves agreement to within ~1 millihartree or less, while requiring significantly less computational resources.« less

One-shot calculation of temperature-dependent optical spectra and phonon-induced band-gap renormalization

NASA Astrophysics Data System (ADS)

Zacharias, Marios; Giustino, Feliciano

Electron-phonon interactions are of fundamental importance in the study of the optical properties of solids at finite temperatures. Here we present a new first-principles computational technique based on the Williams-Lax theory for performing predictive calculations of the optical spectra, including quantum zero-point renormalization and indirect absorption. The calculation of the Williams-Lax optical spectra is computationally challenging, as it involves the sampling over all possible nuclear quantum states. We develop an efficient computational strategy for performing ''one-shot'' finite-temperature calculations. These require only a single optimal configuration of the atomic positions. We demonstrate our methodology for the case of Si, C, and GaAs, yielding absorption coefficients in good agreement with experiment. This work opens the way for systematic calculations of optical spectra at finite temperature. This work was supported by the UK EPSRC (EP/J009857/1 and EP/M020517/) and the Leverhulme Trust (RL-2012-001), and the Graphene Flagship (EU-FP7-604391).

Thai Language Sentence Similarity Computation Based on Syntactic Structure and Semantic Vector

NASA Astrophysics Data System (ADS)

Wang, Hongbin; Feng, Yinhan; Cheng, Liang

2018-03-01

Sentence similarity computation plays an increasingly important role in text mining, Web page retrieval, machine translation, speech recognition and question answering systems. Thai language as a kind of resources scarce language, it is not like Chinese language with HowNet and CiLin resources. So the Thai sentence similarity research faces some challenges. In order to solve this problem of the Thai language sentence similarity computation. This paper proposes a novel method to compute the similarity of Thai language sentence based on syntactic structure and semantic vector. This method firstly uses the Part-of-Speech (POS) dependency to calculate two sentences syntactic structure similarity, and then through the word vector to calculate two sentences semantic similarity. Finally, we combine the two methods to calculate two Thai language sentences similarity. The proposed method not only considers semantic, but also considers the sentence syntactic structure. The experiment result shows that this method in Thai language sentence similarity computation is feasible.

Method of Characteristics Calculations and Computer Code for Materials with Arbitrary Equations of State and Using Orthogonal Polynomial Least Square Surface Fits

NASA Technical Reports Server (NTRS)

Chang, T. S.

1974-01-01

A numerical scheme using the method of characteristics to calculate the flow properties and pressures behind decaying shock waves for materials under hypervelocity impact is developed. Time-consuming double interpolation subroutines are replaced by a technique based on orthogonal polynomial least square surface fits. Typical calculated results are given and compared with the double interpolation results. The complete computer program is included.

Computer program for calculation of complex chemical equilibrium compositions and applications. Part 1: Analysis

NASA Technical Reports Server (NTRS)

Gordon, Sanford; Mcbride, Bonnie J.

1994-01-01

This report presents the latest in a number of versions of chemical equilibrium and applications programs developed at the NASA Lewis Research Center over more than 40 years. These programs have changed over the years to include additional features and improved calculation techniques and to take advantage of constantly improving computer capabilities. The minimization-of-free-energy approach to chemical equilibrium calculations has been used in all versions of the program since 1967. The two principal purposes of this report are presented in two parts. The first purpose, which is accomplished here in part 1, is to present in detail a number of topics of general interest in complex equilibrium calculations. These topics include mathematical analyses and techniques for obtaining chemical equilibrium; formulas for obtaining thermodynamic and transport mixture properties and thermodynamic derivatives; criteria for inclusion of condensed phases; calculations at a triple point; inclusion of ionized species; and various applications, such as constant-pressure or constant-volume combustion, rocket performance based on either a finite- or infinite-chamber-area model, shock wave calculations, and Chapman-Jouguet detonations. The second purpose of this report, to facilitate the use of the computer code, is accomplished in part 2, entitled 'Users Manual and Program Description'. Various aspects of the computer code are discussed, and a number of examples are given to illustrate its versatility.

Continuous development of schemes for parallel computing of the electrostatics in biological systems: implementation in DelPhi.

PubMed

Li, Chuan; Petukh, Marharyta; Li, Lin; Alexov, Emil

2013-08-15

Due to the enormous importance of electrostatics in molecular biology, calculating the electrostatic potential and corresponding energies has become a standard computational approach for the study of biomolecules and nano-objects immersed in water and salt phase or other media. However, the electrostatics of large macromolecules and macromolecular complexes, including nano-objects, may not be obtainable via explicit methods and even the standard continuum electrostatics methods may not be applicable due to high computational time and memory requirements. Here, we report further development of the parallelization scheme reported in our previous work (Li, et al., J. Comput. Chem. 2012, 33, 1960) to include parallelization of the molecular surface and energy calculations components of the algorithm. The parallelization scheme utilizes different approaches such as space domain parallelization, algorithmic parallelization, multithreading, and task scheduling, depending on the quantity being calculated. This allows for efficient use of the computing resources of the corresponding computer cluster. The parallelization scheme is implemented in the popular software DelPhi and results in speedup of several folds. As a demonstration of the efficiency and capability of this methodology, the electrostatic potential, and electric field distributions are calculated for the bovine mitochondrial supercomplex illustrating their complex topology, which cannot be obtained by modeling the supercomplex components alone. Copyright © 2013 Wiley Periodicals, Inc.

Extensible Computational Chemistry Environment

DOE Office of Scientific and Technical Information (OSTI.GOV)

2012-08-09

ECCE provides a sophisticated graphical user interface, scientific visualization tools, and the underlying data management framework enabling scientists to efficiently set up calculations and store, retrieve, and analyze the rapidly growing volumes of data produced by computational chemistry studies. ECCE was conceived as part of the Environmental Molecular Sciences Laboratory construction to solve the problem of researchers being able to effectively utilize complex computational chemistry codes and massively parallel high performance compute resources. Bringing the power of these codes and resources to the desktops of researcher and thus enabling world class research without users needing a detailed understanding of themore » inner workings of either the theoretical codes or the supercomputers needed to run them was a grand challenge problem in the original version of the EMSL. ECCE allows collaboration among researchers using a web-based data repository where the inputs and results for all calculations done within ECCE are organized. ECCE is a first of kind end-to-end problem solving environment for all phases of computational chemistry research: setting up calculations with sophisticated GUI and direct manipulation visualization tools, submitting and monitoring calculations on remote high performance supercomputers without having to be familiar with the details of using these compute resources, and performing results visualization and analysis including creating publication quality images. ECCE is a suite of tightly integrated applications that are employed as the user moves through the modeling process.« less

A General Method for Automatic Computation of Equilibrium Compositions and Theoretical Rocket Performance of Propellants

NASA Technical Reports Server (NTRS)

Gordon, Sanford; Zeleznik, Frank J.; Huff, Vearl N.

1959-01-01

A general computer program for chemical equilibrium and rocket performance calculations was written for the IBM 650 computer with 2000 words of drum storage, 60 words of high-speed core storage, indexing registers, and floating point attachments. The program is capable of carrying out combustion and isentropic expansion calculations on a chemical system that may include as many as 10 different chemical elements, 30 reaction products, and 25 pressure ratios. In addition to the equilibrium composition, temperature, and pressure, the program calculates specific impulse, specific impulse in vacuum, characteristic velocity, thrust coefficient, area ratio, molecular weight, Mach number, specific heat, isentropic exponent, enthalpy, entropy, and several thermodynamic first derivatives.

Operational procedure for computer program for design point characteristics of a gas generator or a turbojet lift engine for V/STOL applications

NASA Technical Reports Server (NTRS)

Krebs, R. P.

1972-01-01

The computer program described calculates the design-point characteristics of a gas generator or a turbojet lift engine for V/STOL applications. The program computes the dimensions and mass, as well as the thermodynamic performance of the model engine and its components. The program was written in FORTRAN 4 language. Provision has been made so that the program accepts input values in either SI Units or U.S. Customary Units. Each engine design-point calculation requires less than 0.5 second of 7094 computer time.

HADOC: a computer code for calculation of external and inhalation doses from acute radionuclide releases

DOE Office of Scientific and Technical Information (OSTI.GOV)

Strenge, D.L.; Peloquin, R.A.

The computer code HADOC (Hanford Acute Dose Calculations) is described and instructions for its use are presented. The code calculates external dose from air submersion and inhalation doses following acute radionuclide releases. Atmospheric dispersion is calculated using the Hanford model with options to determine maximum conditions. Building wake effects and terrain variation may also be considered. Doses are calculated using dose conversion factor supplied in a data library. Doses are reported for one and fifty year dose commitment periods for the maximum individual and the regional population (within 50 miles). The fractional contribution to dose by radionuclide and exposure modemore » are also printed if requested.« less

Thrust chamber performance using Navier-Stokes solution. [space shuttle main engine viscous nozzle calculation

NASA Technical Reports Server (NTRS)

Chan, J. S.; Freeman, J. A.

1984-01-01

The viscous, axisymmetric flow in the thrust chamber of the space shuttle main engine (SSME) was computed on the CRAY 205 computer using the general interpolants method (GIM) code. Results show that the Navier-Stokes codes can be used for these flows to study trends and viscous effects as well as determine flow patterns; but further research and development is needed before they can be used as production tools for nozzle performance calculations. The GIM formulation, numerical scheme, and computer code are described. The actual SSME nozzle computation showing grid points, flow contours, and flow parameter plots is discussed. The computer system and run times/costs are detailed.

Improved computer programs for calculating potential flow in propulsion system inlets

NASA Technical Reports Server (NTRS)

Stockman, N. O.; Farrell, C. A., Jr.

1977-01-01

Computer programs to calculate the incompressible potential flow corrected for compressibility in axisymmetric inlets at arbitrary operating conditions are presented. Included are a statement of the problem to be solved, a description of each of the programs and sufficient documentation, including a test case, to enable a user to run the programs.

The Calculation of Potential Energy Curves of Diatomic Molecules: The RKR Method.

ERIC Educational Resources Information Center

Castano, F.; And Others

1983-01-01

The RKR method for determining accurate potential energy curves is described. Advantages of using the method (compared to Morse procedure) and a TRS-80 computer program which calculates the classical turning points by an RKR method are also described. The computer program is available from the author upon request. (Author/JN)

42 CFR 413.337 - Methodology for calculating the prospective payment rates.

Code of Federal Regulations, 2011 CFR

2011-10-01

... excluded from the data base used to compute the Federal payment rates. In addition, allowable costs related to exceptions payments under § 413.30(f) are excluded from the data base used to compute the Federal... prospective payment rates. (a) Data used. (1) To calculate the prospective payment rates, CMS uses— (i...

42 CFR 413.337 - Methodology for calculating the prospective payment rates.

Code of Federal Regulations, 2014 CFR

2014-10-01

... excluded from the data base used to compute the Federal payment rates. In addition, allowable costs related to exceptions payments under § 413.30(f) are excluded from the data base used to compute the Federal... prospective payment rates. (a) Data used. (1) To calculate the prospective payment rates, CMS uses— (i...

42 CFR 413.337 - Methodology for calculating the prospective payment rates.

Code of Federal Regulations, 2012 CFR

2012-10-01

... excluded from the data base used to compute the Federal payment rates. In addition, allowable costs related to exceptions payments under § 413.30(f) are excluded from the data base used to compute the Federal... prospective payment rates. (a) Data used. (1) To calculate the prospective payment rates, CMS uses— (i...

Introduction to Reactor Statics Modules, RS-1. Nuclear Engineering Computer Modules.

ERIC Educational Resources Information Center

Edlund, Milton C.

The nine Reactor Statics Modules are designed to introduce students to the use of numerical methods and digital computers for calculation of neutron flux distributions in space and energy which are needed to calculate criticality, power distribution, and fuel burn-up for both slow neutron and fast neutron fission reactors. The diffusion…

Easy calculations of lod scores and genetic risks on small computers.

PubMed Central

Lathrop, G M; Lalouel, J M

1984-01-01

A computer program that calculates lod scores and genetic risks for a wide variety of both qualitative and quantitative genetic traits is discussed. An illustration is given of the joint use of a genetic marker, affection status, and quantitative information in counseling situations regarding Duchenne muscular dystrophy. PMID:6585139

78 FR 41265 - Energy Conservation Program for Consumer Products: Test Procedures for Residential Furnaces and...

Federal Register 2010, 2011, 2012, 2013, 2014

2013-07-10

... 750 employees. DOE surveyed the AHRI certification directories for furnaces and boilers, as well as... calculation computer program to account for the new equations. 78 FR 7681, 7690 (Feb. 4, 2013). In the NOPR... quotes obtained from computer programmers familiar with the AFUE calculation program that is currently...

Prediction of Combustion Gas Deposit Compositions

NASA Technical Reports Server (NTRS)

Kohl, F. J.; Mcbride, B. J.; Zeleznik, F. J.; Gordon, S.

1985-01-01

Demonstrated procedure used to predict accurately chemical compositions of complicated deposit mixtures. NASA Lewis Research Center's Computer Program for Calculation of Complex Chemical Equilibrium Compositions (CEC) used in conjunction with Computer Program for Calculation of Ideal Gas Thermodynamic Data (PAC) and resulting Thermodynamic Data Base (THDATA) to predict deposit compositions from metal or mineral-seeded combustion processes.

ERA 1103 UNIVAC 2 Calculating Machine

NASA Image and Video Library

1955-09-21

The new 10-by 10-Foot Supersonic Wind Tunnel at the Lewis Flight Propulsion Laboratory included high tech data acquisition and analysis systems. The reliable gathering of pressure, speed, temperature, and other data from test runs in the facilities was critical to the research process. Throughout the 1940s and early 1950s female employees, known as computers, recorded all test data and performed initial calculations by hand. The introduction of punch card computers in the late 1940s gradually reduced the number of hands-on calculations. In the mid-1950s new computational machines were installed in the office building of the 10-by 10-Foot tunnel. The new systems included this UNIVAC 1103 vacuum tube computer—the lab’s first centralized computer system. The programming was done on paper tape and fed into the machine. The 10-by 10 computer center also included the Lewis-designed Computer Automated Digital Encoder (CADDE) and Digital Automated Multiple Pressure Recorder (DAMPR) systems which converted test data to binary-coded decimal numbers and recorded test pressures automatically, respectively. The systems primarily served the 10-by 10, but were also applied to the other large facilities. Engineering Research Associates (ERA) developed the initial UNIVAC computer for the Navy in the late 1940s. In 1952 the company designed a commercial version, the UNIVAC 1103. The 1103 was the first computer designed by Seymour Cray and the first commercially successful computer.

Ab initio calculations for industrial materials engineering: successes and challenges.

PubMed

Wimmer, Erich; Najafabadi, Reza; Young, George A; Ballard, Jake D; Angeliu, Thomas M; Vollmer, James; Chambers, James J; Niimi, Hiroaki; Shaw, Judy B; Freeman, Clive; Christensen, Mikael; Wolf, Walter; Saxe, Paul

2010-09-29

Computational materials science based on ab initio calculations has become an important partner to experiment. This is demonstrated here for the effect of impurities and alloying elements on the strength of a Zr twist grain boundary, the dissociative adsorption and diffusion of iodine on a zirconium surface, the diffusion of oxygen atoms in a Ni twist grain boundary and in bulk Ni, and the dependence of the work function of a TiN-HfO(2) junction on the replacement of N by O atoms. In all of these cases, computations provide atomic-scale understanding as well as quantitative materials property data of value to industrial research and development. There are two key challenges in applying ab initio calculations, namely a higher accuracy in the electronic energy and the efficient exploration of large parts of the configurational space. While progress in these areas is fueled by advances in computer hardware, innovative theoretical concepts combined with systematic large-scale computations will be needed to realize the full potential of ab initio calculations for industrial applications.

Infinitely Dilute Partial Molar Properties of Proteins from Computer Simulation

PubMed Central

2015-01-01

A detailed understanding of temperature and pressure effects on an infinitely dilute protein’s conformational equilibrium requires knowledge of the corresponding infinitely dilute partial molar properties. Established molecular dynamics methodologies generally have not provided a way to calculate these properties without either a loss of thermodynamic rigor, the introduction of nonunique parameters, or a loss of information about which solute conformations specifically contributed to the output values. Here we implement a simple method that is thermodynamically rigorous and possesses none of the above disadvantages, and we report on the method’s feasibility and computational demands. We calculate infinitely dilute partial molar properties for two proteins and attempt to distinguish the thermodynamic differences between a native and a denatured conformation of a designed miniprotein. We conclude that simple ensemble average properties can be calculated with very reasonable amounts of computational power. In contrast, properties corresponding to fluctuating quantities are computationally demanding to calculate precisely, although they can be obtained more easily by following the temperature and/or pressure dependence of the corresponding ensemble averages. PMID:25325571

Historical perspective on computer development and glossary of terms.

PubMed

Honeyman, J C; Dwyer, S J

1993-01-01

This article contains a concise history of the development of mechanical and electronic computers, descriptions of the milestones in software development, discussion of the introduction and adoption of computers in radiology, and a glossary of computer terms used frequently in radiology. One of the earliest devices designed to mechanize calculations was the calculating clock, built in 1623. The first programmable electronic computer, the ENIAC (electronic numerical integration and computer), was completed in 1945 at the University of Pennsylvania. Software has developed from early machine language through fourth-generation languages and graphic user interfaces used today. The computer was introduced to radiology initially in the 1960s in nuclear medicine and is now incorporated in many digital imaging modalities throughout radiology. The development of picture archiving and communication systems has resulted in the implementation of several totally digital departments of radiology.

The Mathematics of Computer Error.

ERIC Educational Resources Information Center

Wood, Eric

1988-01-01

Why a computer error occurred is considered by analyzing the binary system and decimal fractions. How the computer stores numbers is then described. Knowledge of the mathematics behind computer operation is important if one wishes to understand and have confidence in the results of computer calculations. (MNS)

21 CFR 870.1435 - Single-function, preprogrammed diagnostic computer.

Code of Federal Regulations, 2014 CFR

2014-04-01

... 21 Food and Drugs 8 2014-04-01 2014-04-01 false Single-function, preprogrammed diagnostic computer... Single-function, preprogrammed diagnostic computer. (a) Identification. A single-function, preprogrammed diagnostic computer is a hard-wired computer that calculates a specific physiological or blood-flow parameter...

21 CFR 870.1435 - Single-function, preprogrammed diagnostic computer.

Code of Federal Regulations, 2012 CFR

2012-04-01

... 21 Food and Drugs 8 2012-04-01 2012-04-01 false Single-function, preprogrammed diagnostic computer... Single-function, preprogrammed diagnostic computer. (a) Identification. A single-function, preprogrammed diagnostic computer is a hard-wired computer that calculates a specific physiological or blood-flow parameter...

21 CFR 870.1435 - Single-function, preprogrammed diagnostic computer.

Code of Federal Regulations, 2013 CFR

2013-04-01

... 21 Food and Drugs 8 2013-04-01 2013-04-01 false Single-function, preprogrammed diagnostic computer... Single-function, preprogrammed diagnostic computer. (a) Identification. A single-function, preprogrammed diagnostic computer is a hard-wired computer that calculates a specific physiological or blood-flow parameter...

21 CFR 870.1435 - Single-function, preprogrammed diagnostic computer.

Code of Federal Regulations, 2011 CFR

2011-04-01

... 21 Food and Drugs 8 2011-04-01 2011-04-01 false Single-function, preprogrammed diagnostic computer... Single-function, preprogrammed diagnostic computer. (a) Identification. A single-function, preprogrammed diagnostic computer is a hard-wired computer that calculates a specific physiological or blood-flow parameter...

Bessel function expansion to reduce the calculation time and memory usage for cylindrical computer-generated holograms.

PubMed

Sando, Yusuke; Barada, Daisuke; Jackin, Boaz Jessie; Yatagai, Toyohiko

2017-07-10

This study proposes a method to reduce the calculation time and memory usage required for calculating cylindrical computer-generated holograms. The wavefront on the cylindrical observation surface is represented as a convolution integral in the 3D Fourier domain. The Fourier transformation of the kernel function involving this convolution integral is analytically performed using a Bessel function expansion. The analytical solution can drastically reduce the calculation time and the memory usage without any cost, compared with the numerical method using fast Fourier transform to Fourier transform the kernel function. In this study, we present the analytical derivation, the efficient calculation of Bessel function series, and a numerical simulation. Furthermore, we demonstrate the effectiveness of the analytical solution through comparisons of calculation time and memory usage.

Time-independent lattice Boltzmann method calculation of hydrodynamic interactions between two particles

NASA Astrophysics Data System (ADS)

Ding, E. J.

2015-06-01

The time-independent lattice Boltzmann algorithm (TILBA) is developed to calculate the hydrodynamic interactions between two particles in a Stokes flow. The TILBA is distinguished from the traditional lattice Boltzmann method in that a background matrix (BGM) is generated prior to the calculation. The BGM, once prepared, can be reused for calculations for different scenarios, and the computational cost for each such calculation will be significantly reduced. The advantage of the TILBA is that it is easy to code and can be applied to any particle shape without complicated implementation, and the computational cost is independent of the shape of the particle. The TILBA is validated and shown to be accurate by comparing calculation results obtained from the TILBA to analytical or numerical solutions for certain problems.

An accelerated line-by-line option for MODTRAN combining on-the-fly generation of line center absorption within 0.1 cm-1 bins and pre-computed line tails

NASA Astrophysics Data System (ADS)

Berk, Alexander; Conforti, Patrick; Hawes, Fred

2015-05-01

A Line-By-Line (LBL) option is being developed for MODTRAN6. The motivation for this development is two-fold. Firstly, when MODTRAN is validated against an independent LBL model, it is difficult to isolate the source of discrepancies. One must verify consistency between pressure, temperature and density profiles, between column density calculations, between continuum and particulate data, between spectral convolution methods, and more. Introducing a LBL option directly within MODTRAN will insure common elements for all calculations other than those used to compute molecular transmittances. The second motivation for the LBL upgrade is that it will enable users to compute high spectral resolution transmittances and radiances for the full range of current MODTRAN applications. In particular, introducing the LBL feature into MODTRAN will enable first-principle calculations of scattered radiances, an option that is often not readily available with LBL models. MODTRAN will compute LBL transmittances within one 0.1 cm-1 spectral bin at a time, marching through the full requested band pass. The LBL algorithm will use the highly accurate, pressure- and temperature-dependent MODTRAN Padé approximant fits of the contribution from line tails to define the absorption from all molecular transitions centered more than 0.05 cm-1 from each 0.1 cm-1 spectral bin. The beauty of this approach is that the on-the-fly computations for each 0.1 cm-1 bin will only require explicit LBL summing of transitions centered within a 0.2 cm-1 spectral region. That is, the contribution from the more distant lines will be pre-computed via the Padé approximants. The status of the LBL effort will be presented. This will include initial thermal and solar radiance calculations, validation calculations, and self-validations of the MODTRAN band model against its own LBL calculations.

Preliminary skyshine calculations for the Poloidal Diverter Tokamak Experiment

NASA Astrophysics Data System (ADS)

Nigg, D. W.; Wheeler, F. J.

1981-01-01

A calculational model is presented to estimate the radiation dose, due to the skyshine effect, in the control room and at the site boundary of the Poloidal Diverter Experiment (PDX) facility at Princeton University which requires substantial radiation shielding. The required composition and thickness of a water-filled roof shield that would reduce this effect to an acceptable level is computed, using an efficient one-dimensional model with an Sn calculation in slab geometry. The actual neutron skyshine dose is computed using a Monte Carlo model with the neutron source at the roof surface obtained from the slab Sn calculation, and the capture gamma dose is computed using a simple point-kernel single-scatter method. It is maintained that the slab model provides the exact probability of leakage out the top surface of the roof and that it is nearly as accurate as and much less costly than multi-dimensional techniques.

Preliminary skyshine calculations for the Poloidal Diverter Tokamak Experiment

DOE Office of Scientific and Technical Information (OSTI.GOV)

Nigg, D.W.; Wheeler, F.J.

1981-01-01

A calculational model is presented to estimate the radiation dose, due to the skyshine effect, in the control room and at the site boundary of the Poloidal Diverter Experiment (PDX) facility at Princeton University which requires substantial radiation shielding. The required composition and thickness of a water-filled roof shield that would reduce this effect to an acceptable level is computed, using an efficient one-dimensional model with an Sn calculation in slab geometry. The actual neutron skyshine dose is computed using a Monte Carlo model with the neutron source at the roof surface obtained from the slab Sn calculation, and themore » capture gamma dose is computed using a simple point-kernel single-scatter method. It is maintained that the slab model provides the exact probability of leakage out the top surface of the roof and that it is nearly as accurate as and much less costly than multi-dimensional techniques.« less

Calculating the mounting parameters for Taylor Spatial Frame correction using computed tomography.

PubMed

Kucukkaya, Metin; Karakoyun, Ozgur; Armagan, Raffi; Kuzgun, Unal

2011-07-01

The Taylor Spatial Frame uses a computer program-based six-axis deformity analysis. However, there is often a residual deformity after the initial correction, especially in deformities with a rotational component. This problem can be resolved by recalculating the parameters and inputting all new deformity and mounting parameters. However, this may necessitate repeated x-rays and delay treatment. We believe that error in the mounting parameters is the main reason for most residual deformities. To prevent these problems, we describe a new calculation technique for determining the mounting parameters that uses computed tomography. This technique is especially advantageous for deformities with a rotational component. Using this technique, exact calculation of the mounting parameters is possible and the residual deformity and number of repeated x-rays can be minimized. This new technique is an alternative method to accurately calculating the mounting parameters.

Efficient GW calculations using eigenvalue-eigenvector decomposition of the dielectric matrix

NASA Astrophysics Data System (ADS)

Nguyen, Huy-Viet; Pham, T. Anh; Rocca, Dario; Galli, Giulia

2011-03-01

During the past 25 years, the GW method has been successfully used to compute electronic quasi-particle excitation spectra of a variety of materials. It is however a computationally intensive technique, as it involves summations over occupied and empty electronic states, to evaluate both the Green function (G) and the dielectric matrix (DM) entering the expression of the screened Coulomb interaction (W). Recent developments have shown that eigenpotentials of DMs can be efficiently calculated without any explicit evaluation of empty states. In this work, we will present a computationally efficient approach to the calculations of GW spectra by combining a representation of DMs in terms of its eigenpotentials and a recently developed iterative algorithm. As a demonstration of the efficiency of the method, we will present calculations of the vertical ionization potentials of several systems. Work was funnded by SciDAC-e DE-FC02-06ER25777.

Efficacy of the SU(3) scheme for ab initio large-scale calculations beyond the lightest nuclei

DOE PAGES

Dytrych, T.; Maris, P.; Launey, K. D.; ...

2016-06-22

We report on the computational characteristics of ab initio nuclear structure calculations in a symmetry-adapted no-core shell model (SA-NCSM) framework. We examine the computational complexity of the current implementation of the SA-NCSM approach, dubbed LSU3shell, by analyzing ab initio results for 6Li and 12C in large harmonic oscillator model spaces and SU3-selected subspaces. We demonstrate LSU3shell’s strong-scaling properties achieved with highly-parallel methods for computing the many-body matrix elements. Results compare favorably with complete model space calculations and significant memory savings are achieved in physically important applications. In particular, a well-chosen symmetry-adapted basis affords memory savings in calculations of states withmore » a fixed total angular momentum in large model spaces while exactly preserving translational invariance.« less

Computer program to solve two-dimensional shock-wave interference problems with an equilibrium chemically reacting air model

NASA Technical Reports Server (NTRS)

Glass, Christopher E.

1990-01-01

The computer program EASI, an acronym for Equilibrium Air Shock Interference, was developed to calculate the inviscid flowfield, the maximum surface pressure, and the maximum heat flux produced by six shock wave interference patterns on a 2-D, cylindrical configuration. Thermodynamic properties of the inviscid flowfield are determined using either an 11-specie, 7-reaction equilibrium chemically reacting air model or a calorically perfect air model. The inviscid flowfield is solved using the integral form of the conservation equations. Surface heating calculations at the impingement point for the equilibrium chemically reacting air model use variable transport properties and specific heat. However, for the calorically perfect air model, heating rate calculations use a constant Prandtl number. Sample calculations of the six shock wave interference patterns, a listing of the computer program, and flowcharts of the programming logic are included.

Computer program to solve two-dimensional shock-wave interference problems with an equilibrium chemically reacting air model

NASA Astrophysics Data System (ADS)

Glass, Christopher E.

1990-08-01

The computer program EASI, an acronym for Equilibrium Air Shock Interference, was developed to calculate the inviscid flowfield, the maximum surface pressure, and the maximum heat flux produced by six shock wave interference patterns on a 2-D, cylindrical configuration. Thermodynamic properties of the inviscid flowfield are determined using either an 11-specie, 7-reaction equilibrium chemically reacting air model or a calorically perfect air model. The inviscid flowfield is solved using the integral form of the conservation equations. Surface heating calculations at the impingement point for the equilibrium chemically reacting air model use variable transport properties and specific heat. However, for the calorically perfect air model, heating rate calculations use a constant Prandtl number. Sample calculations of the six shock wave interference patterns, a listing of the computer program, and flowcharts of the programming logic are included.

Semiempirical Quantum Chemical Calculations Accelerated on a Hybrid Multicore CPU-GPU Computing Platform.

PubMed

Wu, Xin; Koslowski, Axel; Thiel, Walter

2012-07-10

In this work, we demonstrate that semiempirical quantum chemical calculations can be accelerated significantly by leveraging the graphics processing unit (GPU) as a coprocessor on a hybrid multicore CPU-GPU computing platform. Semiempirical calculations using the MNDO, AM1, PM3, OM1, OM2, and OM3 model Hamiltonians were systematically profiled for three types of test systems (fullerenes, water clusters, and solvated crambin) to identify the most time-consuming sections of the code. The corresponding routines were ported to the GPU and optimized employing both existing library functions and a GPU kernel that carries out a sequence of noniterative Jacobi transformations during pseudodiagonalization. The overall computation times for single-point energy calculations and geometry optimizations of large molecules were reduced by one order of magnitude for all methods, as compared to runs on a single CPU core.

HSTRESS: A computer program to calculate the height of a hydraulic fracture in a multi-layered stress medium

DOE Office of Scientific and Technical Information (OSTI.GOV)

Warpinski, N.R.

A computer code for calculating hydraulic fracture height and width in a stressed-layer medium has been modified for easy use on a personal computer. HSTRESS allows for up to 51 layers having different thicknesses, stresses and fracture toughnesses. The code can calculate fracture height versus pressure or pressure versus fracture height, depending on the design model in which the data will be used. At any pressure/height, a width profile is calculated and an equivalent width factor and flow resistance factor are determined. This program is written in FORTRAN. Graphics use PLOT88 software by Plotworks, Inc., but the graphics software mustmore » be obtained by the user because of licensing restrictions. A version without graphics can also be run. This code is available through the National Energy Software Center (NESC), operated by Argonne National Laboratory. 14 refs., 21 figs.« less

Efficacy of the SU(3) scheme for ab initio large-scale calculations beyond the lightest nuclei

DOE Office of Scientific and Technical Information (OSTI.GOV)

Dytrych, T.; Maris, Pieter; Launey, K. D.

2016-06-09

We report on the computational characteristics of ab initio nuclear structure calculations in a symmetry-adapted no-core shell model (SA-NCSM) framework. We examine the computational complexity of the current implementation of the SA-NCSM approach, dubbed LSU3shell, by analyzing ab initio results for 6Li and 12C in large harmonic oscillator model spaces and SU(3)-selected subspaces. We demonstrate LSU3shell's strong-scaling properties achieved with highly-parallel methods for computing the many-body matrix elements. Results compare favorably with complete model space calculations and signi cant memory savings are achieved in physically important applications. In particular, a well-chosen symmetry-adapted basis a ords memory savings in calculations ofmore » states with a fixed total angular momentum in large model spaces while exactly preserving translational invariance.« less

Comparison of computer codes for calculating dynamic loads in wind turbines

NASA Technical Reports Server (NTRS)

Spera, D. A.

1977-01-01

Seven computer codes for analyzing performance and loads in large, horizontal axis wind turbines were used to calculate blade bending moment loads for two operational conditions of the 100 kW Mod-0 wind turbine. Results were compared with test data on the basis of cyclic loads, peak loads, and harmonic contents. Four of the seven codes include rotor-tower interaction and three were limited to rotor analysis. With a few exceptions, all calculated loads were within 25 percent of nominal test data.

"Cloud" functions and templates of engineering calculations for nuclear power plants

NASA Astrophysics Data System (ADS)

Ochkov, V. F.; Orlov, K. A.; Ko, Chzho Ko

2014-10-01

The article deals with an important problem of setting up computer-aided design calculations of various circuit configurations and power equipment carried out using the templates and standard computer programs available in the Internet. Information about the developed Internet-based technology for carrying out such calculations using the templates accessible in the Mathcad Prime software package is given. The technology is considered taking as an example the solution of two problems relating to the field of nuclear power engineering.

JOZSO, a computer code for calculating broad neutron resonances in phenomenological nuclear potentials

NASA Astrophysics Data System (ADS)

Baran, Á.; Noszály, Cs.; Vertse, T.

2018-07-01

A renewed version of the computer code GAMOW (Vertse et al., 1982) is given in which the difficulties in calculating broad neutron resonances are amended. New types of phenomenological neutron potentials with strict finite range are built in. Landscape of the S-matrix can be generated on a given domain of the complex wave number plane and S-matrix poles in the domain are localized. Normalized Gamow wave functions and trajectories of given poles can be calculated optionally.

Massively parallel sparse matrix function calculations with NTPoly

NASA Astrophysics Data System (ADS)

Dawson, William; Nakajima, Takahito

2018-04-01

We present NTPoly, a massively parallel library for computing the functions of sparse, symmetric matrices. The theory of matrix functions is a well developed framework with a wide range of applications including differential equations, graph theory, and electronic structure calculations. One particularly important application area is diagonalization free methods in quantum chemistry. When the input and output of the matrix function are sparse, methods based on polynomial expansions can be used to compute matrix functions in linear time. We present a library based on these methods that can compute a variety of matrix functions. Distributed memory parallelization is based on a communication avoiding sparse matrix multiplication algorithm. OpenMP task parallellization is utilized to implement hybrid parallelization. We describe NTPoly's interface and show how it can be integrated with programs written in many different programming languages. We demonstrate the merits of NTPoly by performing large scale calculations on the K computer.

ASR4: A computer code for fitting and processing 4-gage anelastic strain recovery data

DOE Office of Scientific and Technical Information (OSTI.GOV)

Warpinski, N.R.

A computer code for analyzing four-gage Anelastic Strain Recovery (ASR) data has been modified for use on a personal computer. This code fits the viscoelastic model of Warpinski and Teufel to measured ASR data, calculates the stress orientation directly, and computes stress magnitudes if sufficient input data are available. The code also calculates the stress orientation using strain-rosette equations, and its calculates stress magnitudes using Blanton's approach, assuming sufficient input data are available. The program is written in FORTRAN, compiled with Ryan-McFarland Version 2.4. Graphics use PLOT88 software by Plotworks, Inc., but the graphics software must be obtained by themore » user because of licensing restrictions. A version without graphics can also be run. This code is available through the National Energy Software Center (NESC), operated by Argonne National Laboratory. 5 refs., 3 figs.« less

Custom blending of lamp phosphors

NASA Technical Reports Server (NTRS)

Klemm, R. E.

1978-01-01

Spectral output of fluorescent lamps can be precisely adjusted by using computer-assisted analysis for custom blending lamp phosphors. With technique, spectrum of main bank of lamps is measured and stored in computer memory along with emission characteristics of commonly available phosphors. Computer then calculates ratio of green and blue intensities for each phosphor according to manufacturer's specifications and plots them as coordinates on graph. Same ratios are calculated for measured spectrum. Once proper mix is determined, it is applied as coating to fluorescent tubing.

Easing The Calculation Of Bolt-Circle Coordinates

NASA Technical Reports Server (NTRS)

Burley, Richard K.

1995-01-01

Bolt Circle Calculation (BOLT-CALC) computer program used to reduce significant time consumed in manually computing trigonometry of rectangular Cartesian coordinates of holes in bolt circle as shown on blueprint or drawing. Eliminates risk of computational errors, particularly in cases involving many holes or in cases in which coordinates expressed to many significant digits. Program assists in many practical situations arising in machine shops. Written in BASIC. Also successfully compiled and implemented by use of Microsoft's QuickBasic v4.0.

Calculation of transonic aileron buzz

NASA Technical Reports Server (NTRS)

Steger, J. L.; Bailey, H. E.

1979-01-01

An implicit finite-difference computer code that uses a two-layer algebraic eddy viscosity model and exact geometric specification of the airfoil has been used to simulate transonic aileron buzz. The calculated results, which were performed on both the Illiac IV parallel computer processor and the Control Data 7600 computer, are in essential agreement with the original expository wind-tunnel data taken in the Ames 16-Foot Wind Tunnel just after World War II. These results and a description of the pertinent numerical techniques are included.

[Analysis of single-photon emission computed tomography in patients with hypertensive encephalopathy complicated with previous hypertensive crisis].

PubMed

Kustkova, H S

2012-01-01

In cerebrovascular diseases pefuzionnaya single photon emission computed tomography with lipophilic amines used for the diagnosis of functional disorders of cerebral blood flow. Quantitative calculations helps clarify the nature of vascular disease and clarify the adequacy and effectiveness of the treatment. In this modern program for SPECT ensure conduct not only as to the calculation of blood flow, but also make it possible to compute also the absolute values of cerebral blood flow.

Modern Approaches to the Computation of the Probability of Target Detection in Cluttered Environments

NASA Astrophysics Data System (ADS)

Meitzler, Thomas J.

The field of computer vision interacts with fields such as psychology, vision research, machine vision, psychophysics, mathematics, physics, and computer science. The focus of this thesis is new algorithms and methods for the computation of the probability of detection (Pd) of a target in a cluttered scene. The scene can be either a natural visual scene such as one sees with the naked eye (visual), or, a scene displayed on a monitor with the help of infrared sensors. The relative clutter and the temperature difference between the target and background (DeltaT) are defined and then used to calculate a relative signal -to-clutter ratio (SCR) from which the Pd is calculated for a target in a cluttered scene. It is shown how this definition can include many previous definitions of clutter and (DeltaT). Next, fuzzy and neural -fuzzy techniques are used to calculate the Pd and it is shown how these methods can give results that have a good correlation with experiment. The experimental design for actually measuring the Pd of a target by observers is described. Finally, wavelets are applied to the calculation of clutter and it is shown how this new definition of clutter based on wavelets can be used to compute the Pd of a target.

Applications of a General Finite-Difference Method for Calculating Bending Deformations of Solid Plates

NASA Technical Reports Server (NTRS)

Walton, William C., Jr.

1960-01-01

This paper reports the findings of an investigation of a finite - difference method directly applicable to calculating static or simple harmonic flexures of solid plates and potentially useful in other problems of structural analysis. The method, which was proposed in doctoral thesis by John C. Houbolt, is based on linear theory and incorporates the principle of minimum potential energy. Full realization of its advantages requires use of high-speed computing equipment. After a review of Houbolt's method, results of some applications are presented and discussed. The applications consisted of calculations of the natural modes and frequencies of several uniform-thickness cantilever plates and, as a special case of interest, calculations of the modes and frequencies of the uniform free-free beam. Computed frequencies and nodal patterns for the first five or six modes of each plate are compared with existing experiments, and those for one plate are compared with another approximate theory. Beam computations are compared with exact theory. On the basis of the comparisons it is concluded that the method is accurate and general in predicting plate flexures, and additional applications are suggested. An appendix is devoted t o computing procedures which evolved in the progress of the applications and which facilitate use of the method in conjunction with high-speed computing equipment.

TERRA: a computer code for simulating the transport of environmentally released radionuclides through agriculture

DOE Office of Scientific and Technical Information (OSTI.GOV)

Baes, C.F. III; Sharp, R.D.; Sjoreen, A.L.

1984-11-01

TERRA is a computer code which calculates concentrations of radionuclides and ingrowing daughters in surface and root-zone soil, produce and feed, beef, and milk from a given deposition rate at any location in the conterminous United States. The code is fully integrated with seven other computer codes which together comprise a Computerized Radiological Risk Investigation System, CRRIS. Output from either the long range (> 100 km) atmospheric dispersion code RETADD-II or the short range (<80 km) atmospheric dispersion code ANEMOS, in the form of radionuclide air concentrations and ground deposition rates by downwind location, serves as input to TERRA. User-definedmore » deposition rates and air concentrations may also be provided as input to TERRA through use of the PRIMUS computer code. The environmental concentrations of radionuclides predicted by TERRA serve as input to the ANDROS computer code which calculates population and individual intakes, exposures, doses, and risks. TERRA incorporates models to calculate uptake from soil and atmospheric deposition on four groups of produce for human consumption and four groups of livestock feeds. During the environmental transport simulation, intermediate calculations of interception fraction for leafy vegetables, produce directly exposed to atmospherically depositing material, pasture, hay, and silage are made based on location-specific estimates of standing crop biomass. Pasture productivity is estimated by a model which considers the number and types of cattle and sheep, pasture area, and annual production of other forages (hay and silage) at a given location. Calculations are made of the fraction of grain imported from outside the assessment area. TERRA output includes the above calculations and estimated radionuclide concentrations in plant produce, milk, and a beef composite by location.« less

3D Acoustic Full Waveform Inversion for Engineering Purpose

NASA Astrophysics Data System (ADS)

Lim, Y.; Shin, S.; Kim, D.; Kim, S.; Chung, W.

2017-12-01

Seismic waveform inversion is the most researched data processing technique. In recent years, with an increase in marine development projects, seismic surveys are commonly conducted for engineering purposes; however, researches for application of waveform inversion are insufficient. The waveform inversion updates the subsurface physical property by minimizing the difference between modeled and observed data. Furthermore, it can be used to generate an accurate subsurface image; however, this technique consumes substantial computational resources. Its most compute-intensive step is the calculation of the gradient and hessian values. This aspect gains higher significance in 3D as compared to 2D. This paper introduces a new method for calculating gradient and hessian values, in an effort to reduce computational overburden. In the conventional waveform inversion, the calculation area covers all sources and receivers. In seismic surveys for engineering purposes, the number of receivers is limited. Therefore, it is inefficient to construct the hessian and gradient for the entire region (Figure 1). In order to tackle this problem, we calculate the gradient and the hessian for a single shot within the range of the relevant source and receiver. This is followed by summing up of these positions for the entire shot (Figure 2). In this paper, we demonstrate that reducing the area of calculation of the hessian and gradient for one shot reduces the overall amount of computation and therefore, the computation time. Furthermore, it is proved that the waveform inversion can be suitably applied for engineering purposes. In future research, we propose to ascertain an effective calculation range. This research was supported by the Basic Research Project(17-3314) of the Korea Institute of Geoscience and Mineral Resources(KIGAM) funded by the Ministry of Science, ICT and Future Planning of Korea.

The pKa Cooperative: A Collaborative Effort to Advance Structure-Based Calculations of pKa values and Electrostatic Effects in Proteins

PubMed Central

Nielsen, Jens E.; Gunner, M. R.; Bertrand García-Moreno, E.

2012-01-01

The pKa Cooperative http://www.pkacoop.org was organized to advance development of accurate and useful computational methods for structure-based calculation of pKa values and electrostatic energy in proteins. The Cooperative brings together laboratories with expertise and interest in theoretical, computational and experimental studies of protein electrostatics. To improve structure-based energy calculations it is necessary to better understand the physical character and molecular determinants of electrostatic effects. The Cooperative thus intends to foment experimental research into fundamental aspects of proteins that depend on electrostatic interactions. It will maintain a depository for experimental data useful for critical assessment of methods for structure-based electrostatics calculations. To help guide the development of computational methods the Cooperative will organize blind prediction exercises. As a first step, computational laboratories were invited to reproduce an unpublished set of experimental pKa values of acidic and basic residues introduced in the interior of staphylococcal nuclease by site-directed mutagenesis. The pKa values of these groups are unique and challenging to simulate owing to the large magnitude of their shifts relative to normal pKa values in water. Many computational methods were tested in this 1st Blind Prediction Challenge and critical assessment exercise. A workshop was organized in the Telluride Science Research Center to assess objectively the performance of many computational methods tested on this one extensive dataset. This volume of PROTEINS: Structure, Function, and Bioinformatics introduces the pKa Cooperative, presents reports submitted by participants in the blind prediction challenge, and highlights some of the problems in structure-based calculations identified during this exercise. PMID:22002877

Quantum Monte Carlo with very large multideterminant wavefunctions.

PubMed

Scemama, Anthony; Applencourt, Thomas; Giner, Emmanuel; Caffarel, Michel

2016-07-01

An algorithm to compute efficiently the first two derivatives of (very) large multideterminant wavefunctions for quantum Monte Carlo calculations is presented. The calculation of determinants and their derivatives is performed using the Sherman-Morrison formula for updating the inverse Slater matrix. An improved implementation based on the reduction of the number of column substitutions and on a very efficient implementation of the calculation of the scalar products involved is presented. It is emphasized that multideterminant expansions contain in general a large number of identical spin-specific determinants: for typical configuration interaction-type wavefunctions the number of unique spin-specific determinants Ndetσ ( σ=↑,↓) with a non-negligible weight in the expansion is of order O(Ndet). We show that a careful implementation of the calculation of the Ndet -dependent contributions can make this step negligible enough so that in practice the algorithm scales as the total number of unique spin-specific determinants,  Ndet↑+Ndet↓, over a wide range of total number of determinants (here, Ndet up to about one million), thus greatly reducing the total computational cost. Finally, a new truncation scheme for the multideterminant expansion is proposed so that larger expansions can be considered without increasing the computational time. The algorithm is illustrated with all-electron fixed-node diffusion Monte Carlo calculations of the total energy of the chlorine atom. Calculations using a trial wavefunction including about 750,000 determinants with a computational increase of ∼400 compared to a single-determinant calculation are shown to be feasible. © 2016 Wiley Periodicals, Inc. © 2016 Wiley Periodicals, Inc.

Semiautomated skeletonization of the pulmonary arterial tree in micro-CT images

NASA Astrophysics Data System (ADS)

Hanger, Christopher C.; Haworth, Steven T.; Molthen, Robert C.; Dawson, Christopher A.

2001-05-01

We present a simple and robust approach that utilizes planar images at different angular rotations combined with unfiltered back-projection to locate the central axes of the pulmonary arterial tree. Three-dimensional points are selected interactively by the user. The computer calculates a sub- volume unfiltered back-projection orthogonal to the vector connecting the two points and centered on the first point. Because more x-rays are absorbed at the thickest portion of the vessel, in the unfiltered back-projection, the darkest pixel is assumed to be the center of the vessel. The computer replaces this point with the newly computer-calculated point. A second back-projection is calculated around the original point orthogonal to a vector connecting the newly-calculated first point and user-determined second point. The darkest pixel within the reconstruction is determined. The computer then replaces the second point with the XYZ coordinates of the darkest pixel within this second reconstruction. Following a vector based on a moving average of previously determined 3- dimensional points along the vessel's axis, the computer continues this skeletonization process until stopped by the user. The computer estimates the vessel diameter along the set of previously determined points using a method similar to the full width-half max algorithm. On all subsequent vessels, the process works the same way except that at each point, distances between the current point and all previously determined points along different vessels are determined. If the difference is less than the previously estimated diameter, the vessels are assumed to branch. This user/computer interaction continues until the vascular tree has been skeletonized.

DOE Office of Scientific and Technical Information (OSTI.GOV)

Yang, Y M; Bush, K; Han, B

Purpose: Accurate and fast dose calculation is a prerequisite of precision radiation therapy in modern photon and particle therapy. While Monte Carlo (MC) dose calculation provides high dosimetric accuracy, the drastically increased computational time hinders its routine use. Deterministic dose calculation methods are fast, but problematic in the presence of tissue density inhomogeneity. We leverage the useful features of deterministic methods and MC to develop a hybrid dose calculation platform with autonomous utilization of MC and deterministic calculation depending on the local geometry, for optimal accuracy and speed. Methods: Our platform utilizes a Geant4 based “localized Monte Carlo” (LMC) methodmore » that isolates MC dose calculations only to volumes that have potential for dosimetric inaccuracy. In our approach, additional structures are created encompassing heterogeneous volumes. Deterministic methods calculate dose and energy fluence up to the volume surfaces, where the energy fluence distribution is sampled into discrete histories and transported using MC. Histories exiting the volume are converted back into energy fluence, and transported deterministically. By matching boundary conditions at both interfaces, deterministic dose calculation account for dose perturbations “downstream” of localized heterogeneities. Hybrid dose calculation was performed for water and anthropomorphic phantoms. Results: We achieved <1% agreement between deterministic and MC calculations in the water benchmark for photon and proton beams, and dose differences of 2%–15% could be observed in heterogeneous phantoms. The saving in computational time (a factor ∼4–7 compared to a full Monte Carlo dose calculation) was found to be approximately proportional to the volume of the heterogeneous region. Conclusion: Our hybrid dose calculation approach takes advantage of the computational efficiency of deterministic method and accuracy of MC, providing a practical tool for high performance dose calculation in modern RT. The approach is generalizable to all modalities where heterogeneities play a large role, notably particle therapy.« less

Prediction of sound radiated from different practical jet engine inlets

NASA Technical Reports Server (NTRS)

Zinn, B. T.; Meyer, W. L.

1980-01-01

Existing computer codes for calculating the far field radiation patterns surrounding various practical jet engine inlet configurations under different excitation conditions were upgraded. The computer codes were refined and expanded so that they are now more efficient computationally by a factor of about three and they are now capable of producing accurate results up to nondimensional wave numbers of twenty. Computer programs were also developed to help generate accurate geometrical representations of the inlets to be investigated. This data is required as input for the computer programs which calculate the sound fields. This new geometry generating computer program considerably reduces the time required to generate the input data which was one of the most time consuming steps in the process. The results of sample runs using the NASA-Lewis QCSEE inlet are presented and comparison of run times and accuracy are made between the old and upgraded computer codes. The overall accuracy of the computations is determined by comparison of the results of the computations with simple source solutions.

Projected role of advanced computational aerodynamic methods at the Lockheed-Georgia company

NASA Technical Reports Server (NTRS)

Lores, M. E.

1978-01-01

Experience with advanced computational methods being used at the Lockheed-Georgia Company to aid in the evaluation and design of new and modified aircraft indicates that large and specialized computers will be needed to make advanced three-dimensional viscous aerodynamic computations practical. The Numerical Aerodynamic Simulation Facility should be used to provide a tool for designing better aerospace vehicles while at the same time reducing development costs by performing computations using Navier-Stokes equations solution algorithms and permitting less sophisticated but nevertheless complex calculations to be made efficiently. Configuration definition procedures and data output formats can probably best be defined in cooperation with industry, therefore, the computer should handle many remote terminals efficiently. The capability of transferring data to and from other computers needs to be provided. Because of the significant amount of input and output associated with 3-D viscous flow calculations and because of the exceedingly fast computation speed envisioned for the computer, special attention should be paid to providing rapid, diversified, and efficient input and output.

How to Compute Labile Metal-Ligand Equilibria

ERIC Educational Resources Information Center

de Levie, Robert

2007-01-01

The different methods used for computing labile metal-ligand complexes, which are suitable for an iterative computer solution, are illustrated. The ligand function has allowed students to relegate otherwise tedious iterations to a computer, while retaining complete control over what is calculated.

Statistical Analysis on the Performance of Molecular Mechanics Poisson–Boltzmann Surface Area versus Absolute Binding Free Energy Calculations: Bromodomains as a Case Study

PubMed Central

2017-01-01

Binding free energy calculations that make use of alchemical pathways are becoming increasingly feasible thanks to advances in hardware and algorithms. Although relative binding free energy (RBFE) calculations are starting to find widespread use, absolute binding free energy (ABFE) calculations are still being explored mainly in academic settings due to the high computational requirements and still uncertain predictive value. However, in some drug design scenarios, RBFE calculations are not applicable and ABFE calculations could provide an alternative. Computationally cheaper end-point calculations in implicit solvent, such as molecular mechanics Poisson–Boltzmann surface area (MMPBSA) calculations, could too be used if one is primarily interested in a relative ranking of affinities. Here, we compare MMPBSA calculations to previously performed absolute alchemical free energy calculations in their ability to correlate with experimental binding free energies for three sets of bromodomain–inhibitor pairs. Different MMPBSA approaches have been considered, including a standard single-trajectory protocol, a protocol that includes a binding entropy estimate, and protocols that take into account the ligand hydration shell. Despite the improvements observed with the latter two MMPBSA approaches, ABFE calculations were found to be overall superior in obtaining correlation with experimental affinities for the test cases considered. A difference in weighted average Pearson () and Spearman () correlations of 0.25 and 0.31 was observed when using a standard single-trajectory MMPBSA setup ( = 0.64 and = 0.66 for ABFE; = 0.39 and = 0.35 for MMPBSA). The best performing MMPBSA protocols returned weighted average Pearson and Spearman correlations that were about 0.1 inferior to ABFE calculations: = 0.55 and = 0.56 when including an entropy estimate, and = 0.53 and = 0.55 when including explicit water molecules. Overall, the study suggests that ABFE calculations are indeed the more accurate approach, yet there is also value in MMPBSA calculations considering the lower compute requirements, and if agreement to experimental affinities in absolute terms is not of interest. Moreover, for the specific protein–ligand systems considered in this study, we find that including an explicit ligand hydration shell or a binding entropy estimate in the MMPBSA calculations resulted in significant performance improvements at a negligible computational cost. PMID:28786670

Dose computation for therapeutic electron beams

NASA Astrophysics Data System (ADS)

Glegg, Martin Mackenzie

The accuracy of electron dose calculations performed by two commercially available treatment planning computers, Varian Cadplan and Helax TMS, has been assessed. Measured values of absorbed dose delivered by a Varian 2100C linear accelerator, under a wide variety of irradiation conditions, were compared with doses calculated by the treatment planning computers. Much of the motivation for this work was provided by a requirement to verify the accuracy of calculated electron dose distributions in situations encountered clinically at Glasgow's Beatson Oncology Centre. Calculated dose distributions are required in a significant minority of electron treatments, usually in cases involving treatment to the head and neck. Here, therapeutic electron beams are subject to factors which may cause non-uniformity in the distribution of dose, and which may complicate the calculation of dose. The beam shape is often irregular, the beam may enter the patient at an oblique angle or at an extended source to skin distance (SSD), tissue inhomogeneities can alter the dose distribution, and tissue equivalent material (such as wax) may be added to reduce dose to critical organs. Technological advances have allowed the current generation of treatment planning computers to implement dose calculation algorithms with the ability to model electron beams in these complex situations. These calculations have, however, yet to be verified by measurement. This work has assessed the accuracy of calculations in a number of specific instances. Chapter two contains a comparison of measured and calculated planar electron isodose distributions. Three situations were considered: oblique incidence, incidence on an irregular surface (such as that which would be arise from the use of wax to reduce dose to spinal cord), and incidence on a phantom containing a small air cavity. Calculations were compared with measurements made by thermoluminescent dosimetry (TLD) in a WTe electron solid water phantom. Chapter three assesses the planning computers' ability to model electron beam penumbra at extended SSD. Calculations were compared with diode measurements in a water phantom. Further measurements assessed doses in the junction region produced by abutting an extended SSD electron field with opposed photon fields. Chapter four describes an investigation of the size and shape of the region enclosed by the 90% isodose line when produced by limiting the electron beam with square and elliptical apertures. The 90% isodose line was chosen because clinical treatments are often prescribed such that a given volume receives at least 90% dose. Calculated and measured dose distributions were compared in a plane normal to the beam central axis. Measurements were made by film dosimetry. While chapters two to four examine relative doses, chapter five assesses the accuracy of absolute dose (or output) calculations performed by the planning computers. Output variation with SSD and field size was examined. Two further situations already assessed for the distribution of relative dose were also considered: an obliquely incident field, and a field incident on an irregular surface. The accuracy of calculations was assessed against criteria stipulated by the International Commission on Radiation Units and Measurement (ICRU). The Varian Cadplan and Helax TMS treatment planning systems produce acceptable accuracy in the calculation of relative dose from therapeutic electron beams in most commonly encountered situations. When interpreting clinical dose distributions, however, knowledge of the limitations of the calculation algorithm employed by each system is required in order to identify the minority of situations where results are not accurate. The calculation of absolute dose is too inaccurate to implement in a clinical environment. (Abstract shortened by ProQuest.).

Influences of Response Rate and Distribution on the Calculation of Interobserver Reliability Scores

ERIC Educational Resources Information Center

Rolider, Natalie U.; Iwata, Brian A.; Bullock, Christopher E.

2012-01-01

We examined the effects of several variations in response rate on the calculation of total, interval, exact-agreement, and proportional reliability indices. Trained observers recorded computer-generated data that appeared on a computer screen. In Study 1, target responses occurred at low, moderate, and high rates during separate sessions so that…

Computer programs for calculating two-dimensional potential flow in and about propulsion system inlets

NASA Technical Reports Server (NTRS)

Hawk, J. D.; Stockman, N. O.; Farrell, C. A., Jr.

1978-01-01

Incompressible potential flow calculations are presented that were corrected for compressibility in two-dimensional inlets at arbitrary operating conditions. Included are a statement of the problem to be solved, a description of each of the computer programs, and sufficient documentation, including a test case, to enable a user to run the program.

BDEN: A timesaving computer program for calculating soil bulk density and water content.

Treesearch

Lynn G. Starr; Michael J. Geist

1983-01-01

This paper presents an interactive computer program written in BASIC language that will calculate soil bulk density and moisture percentage by weight and volume. Coarse fragment weights are required. The program will also summarize the resulting data giving mean, standard deviation, and 95-percent confidence interval on one or more groupings of data.

Field computation of winds-aloft velocities from single theodolite pilot balloon observations

Treesearch

Bill C. Ryan

1976-01-01

The ability to determine wind speeds and directions in the first few thousand meters of the atmosphere is important in many forestry operations such as smolce management, aircraft seeding and spraying, prescribed burning, and wildfire suppression. A hand-held electronic calculator can be used to compute winds aloft as balloon observations are taken. Calculations can...

Lagrangian Transport Calculations Using UARS Data. Part I: Passive Tracers

NASA Technical Reports Server (NTRS)

Manney, G. L.; Lahoz, W. A.; Harwood, R. S.; Zurek, R. W.; Kumer, J. B.; Mergenthaler, J. L.; Roche, A. E.; O'Neill, A; Swinbank, R.; Waters, J. W.

1994-01-01

The transport of passive tracers observed by UARS has been simulated using computed trajectories of thousands of air parcels initialized on a three-dimensional stratospheric grid. These trajectories are calculated in isentropic coordinates using horizontal winds provided by the United Kingdom Meteorological Office data assimilation system and vertical (cross-isentropic) velocities computed using a fast radiation code.

CORY: A Computer Program for Determining Dimension Stock Yields

Treesearch

Charles C Brunner; Marshall S. White; Fred M. Lamb; James G. Schroeder

1989-01-01

CORY is a computer program that calculates random-width, fixed-length cutting yields and best sawing sequences for either rip- or crosscut-first operations. It differs from other yield calculating programs by evaluating competing cuttings through conflict resolution models. Comparisons with Program YIELD resulted in a 9 percent greater cutting volume and a 98 percent...

Fast calculation method of computer-generated hologram using a depth camera with point cloud gridding

NASA Astrophysics Data System (ADS)

Zhao, Yu; Shi, Chen-Xiao; Kwon, Ki-Chul; Piao, Yan-Ling; Piao, Mei-Lan; Kim, Nam

2018-03-01

We propose a fast calculation method for a computer-generated hologram (CGH) of real objects that uses a point cloud gridding method. The depth information of the scene is acquired using a depth camera and the point cloud model is reconstructed virtually. Because each point of the point cloud is distributed precisely to the exact coordinates of each layer, each point of the point cloud can be classified into grids according to its depth. A diffraction calculation is performed on the grids using a fast Fourier transform (FFT) to obtain a CGH. The computational complexity is reduced dramatically in comparison with conventional methods. The feasibility of the proposed method was confirmed by numerical and optical experiments.

Calculation of eddy viscosity in a compressible turbulent boundary layer with mass injection and chemical reaction, volume 2. [computer programs

NASA Technical Reports Server (NTRS)

Omori, S.

1973-01-01

As described in Vol. 1, the eddy viscosity is calculated through the turbulent kinetic energy, in order to include the history of the flow and the effect of chemical reaction on boundary layer characteristics. Calculations can be performed for two different cooling concepts; that is, transpiration and regeneratively cooled wall cases. For the regenerative cooling option, coolant and gas side wall temperature and coolant bulk temperature in a rocket engine can be computed along the nozzle axis. Thus, this computer program is useful in designing coolant flow rate and cooling tube geometry, including the tube wall thickness as well as in predicting the effects of boundary layers along the gas side wall on thrust performances.

Computer Program for Calculation of a Gas Temperature Profile by Infrared Emission: Absorption Spectroscopy

NASA Technical Reports Server (NTRS)

Buchele, D. R.

1977-01-01

A computer program to calculate the temperature profile of a flame or hot gas was presented in detail. Emphasis was on profiles found in jet engine or rocket engine exhaust streams containing H2O or CO2 radiating gases. The temperature profile was assumed axisymmetric with an assumed functional form controlled by two variable parameters. The parameters were calculated using measurements of gas radiation at two wavelengths in the infrared. The program also gave some information on the pressure profile. A method of selection of wavelengths was given that is likely to lead to an accurate determination of the parameters. The program is written in FORTRAN IV language and runs in less than 60 seconds on a Univac 1100 computer.

Aerodynamic heating and surface temperatures on vehicles for computer-aided design studies

NASA Technical Reports Server (NTRS)

Dejarnette, F. R.; Kania, L. A.; Chitty, A.

1983-01-01

A computer subprogram has been developed to calculate aerodynamic and radiative heating rates and to determine surface temperatures by integrating the heating rates along the trajectory of a vehicle. Convective heating rates are calculated by applying the axisymmetric analogue to inviscid surface streamlines and using relatively simple techniques to calculate laminar, transitional, or turbulent heating rates. Options are provided for the selection of gas model, transition criterion, turbulent heating method, Reynolds Analogy factor, and entropy-layer swallowing effects. Heating rates are compared to experimental data, and the time history of surface temperatures are given for a high-speed trajectory. The computer subprogram is developed for preliminary design and mission analysis where parametric studies are needed at all speeds.

5 CFR 838.441 - Computing lengths of service.

Code of Federal Regulations, 2010 CFR

2010-01-01

... 5 Administrative Personnel 2 2010-01-01 2010-01-01 false Computing lengths of service. 838.441... Affecting Refunds of Employee Contributions Procedures for Computing the Amount Payable § 838.441 Computing lengths of service. (a) The smallest unit of time that OPM will calculate in computing a formula in a...

Parallelizing flow-accumulation calculations on graphics processing units—From iterative DEM preprocessing algorithm to recursive multiple-flow-direction algorithm

NASA Astrophysics Data System (ADS)

Qin, Cheng-Zhi; Zhan, Lijun

2012-06-01

As one of the important tasks in digital terrain analysis, the calculation of flow accumulations from gridded digital elevation models (DEMs) usually involves two steps in a real application: (1) using an iterative DEM preprocessing algorithm to remove the depressions and flat areas commonly contained in real DEMs, and (2) using a recursive flow-direction algorithm to calculate the flow accumulation for every cell in the DEM. Because both algorithms are computationally intensive, quick calculation of the flow accumulations from a DEM (especially for a large area) presents a practical challenge to personal computer (PC) users. In recent years, rapid increases in hardware capacity of the graphics processing units (GPUs) provided in modern PCs have made it possible to meet this challenge in a PC environment. Parallel computing on GPUs using a compute-unified-device-architecture (CUDA) programming model has been explored to speed up the execution of the single-flow-direction algorithm (SFD). However, the parallel implementation on a GPU of the multiple-flow-direction (MFD) algorithm, which generally performs better than the SFD algorithm, has not been reported. Moreover, GPU-based parallelization of the DEM preprocessing step in the flow-accumulation calculations has not been addressed. This paper proposes a parallel approach to calculate flow accumulations (including both iterative DEM preprocessing and a recursive MFD algorithm) on a CUDA-compatible GPU. For the parallelization of an MFD algorithm (MFD-md), two different parallelization strategies using a GPU are explored. The first parallelization strategy, which has been used in the existing parallel SFD algorithm on GPU, has the problem of computing redundancy. Therefore, we designed a parallelization strategy based on graph theory. The application results show that the proposed parallel approach to calculate flow accumulations on a GPU performs much faster than either sequential algorithms or other parallel GPU-based algorithms based on existing parallelization strategies.

A program for calculation of intrapulmonary shunts, blood-gas and acid-base values with a programmable calculator.

PubMed

Ruiz, B C; Tucker, W K; Kirby, R R

1975-01-01

With a desk-top, programmable calculator, it is now possible to do complex, previously time-consuming computations in the blood-gas laboratory. The authors have developed a program with the necessary algorithms for temperature correction of blood gases and calculation of acid-base variables and intrapulmonary shunt. It was necessary to develop formulas for the Po2 temperature-correction coefficient, the oxyhemoglobin-dissociation curve for adults (withe necessary adjustments for fetal blood), and changes in water vapor pressure due to variation in body temperature. Using this program in conjuction with a Monroe 1860-21 statistical programmable calculator, it is possible to temperature-correct pH,Pco2, and Po2. The machine will compute alveolar-arterial oxygen tension gradient, oxygen saturation (So2), oxygen content (Co2), actual HCO minus 3 and a modified base excess. If arterial blood and mixed venous blood are obtained, the calculator will print out intrapulmonary shunt data (Qs/Qt) and arteriovenous oxygen differences (a minus vDo2). There also is a formula to compute P50 if pH,Pco2,Po2, and measured So2 from two samples of tonometered blood (one above 50 per cent and one below 50 per cent saturation) are put into the calculator.

WETAIR: A computer code for calculating thermodynamic and transport properties of air-water mixtures

NASA Technical Reports Server (NTRS)

Fessler, T. E.

1979-01-01

A computer program subroutine, WETAIR, was developed to calculate the thermodynamic and transport properties of air water mixtures. It determines the thermodynamic state from assigned values of temperature and density, pressure and density, temperature and pressure, pressure and entropy, or pressure and enthalpy. The WETAIR calculates the properties of dry air and water (steam) by interpolating to obtain values from property tables. Then it uses simple mixing laws to calculate the properties of air water mixtures. Properties of mixtures with water contents below 40 percent (by mass) can be calculated at temperatures from 273.2 to 1497 K and pressures to 450 MN/sq m. Dry air properties can be calculated at temperatures as low as 150 K. Water properties can be calculated at temperatures to 1747 K and pressures to 100 MN/sq m. The WETAIR is available in both SFTRAN and FORTRAN.

Rapid Parallel Calculation of shell Element Based On GPU

NASA Astrophysics Data System (ADS)

Wanga, Jian Hua; Lia, Guang Yao; Lib, Sheng; Li, Guang Yao

2010-06-01

Long computing time bottlenecked the application of finite element. In this paper, an effective method to speed up the FEM calculation by using the existing modern graphic processing unit and programmable colored rendering tool was put forward, which devised the representation of unit information in accordance with the features of GPU, converted all the unit calculation into film rendering process, solved the simulation work of all the unit calculation of the internal force, and overcame the shortcomings of lowly parallel level appeared ever before when it run in a single computer. Studies shown that this method could improve efficiency and shorten calculating hours greatly. The results of emulation calculation about the elasticity problem of large number cells in the sheet metal proved that using the GPU parallel simulation calculation was faster than using the CPU's. It is useful and efficient to solve the project problems in this way.

Ensuring the validity of calculated subcritical limits

DOE Office of Scientific and Technical Information (OSTI.GOV)

Clark, H.K.

1977-01-01

The care taken at the Savannah River Laboratory and Plant to ensure the validity of calculated subcritical limits is described. Close attention is given to ANSI N16.1-1975, ''Validation of Calculational Methods for Nuclear Criticality Safety.'' The computer codes used for criticality safety computations, which are listed and are briefly described, have been placed in the SRL JOSHUA system to facilitate calculation and to reduce input errors. A driver module, KOKO, simplifies and standardizes input and links the codes together in various ways. For any criticality safety evaluation, correlations of the calculational methods are made with experiment to establish bias. Occasionallymore » subcritical experiments are performed expressly to provide benchmarks. Calculated subcritical limits contain an adequate but not excessive margin to allow for uncertainty in the bias. The final step in any criticality safety evaluation is the writing of a report describing the calculations and justifying the margin.« less

SU-F-T-117: A Pilot Study of Organ Dose Reconstruction for Wilms Tumor Patients Treated with Radiation Therapy

DOE Office of Scientific and Technical Information (OSTI.GOV)

Makkia, R; Pelletier, C; Jung, J

Purpose: To reconstruct major organ doses for the Wilms tumor pediatric patients treated with radiation therapy using pediatric computational phantoms, treatment planning system (TPS), and Monte Carlo (MC) dose calculation methods. Methods: A total of ten female and male pediatric patients (15–88 months old) were selected from the National Wilms Tumor Study cohort and ten pediatric computational phantoms corresponding to the patient’s height and weight were selected for the organ dose reconstruction. Treatment plans were reconstructed on the computational phantoms in a Pinnacle TPS (v9.10) referring to treatment records and exported into DICOM-RT files, which were then used to generatemore » the input files for XVMC MC code. The mean doses to major organs and the dose received by 50% of the heart were calculated and compared between TPS and MC calculations. The same calculations were conducted by replacing the computational human phantoms with a series of diagnostic patient CT images selected by matching the height and weight of the patients to validate the anatomical accuracy of the computational phantoms. Results: Dose to organs located within the treatment fields from the computational phantoms and the diagnostic patient CT images agreed within 2% for all cases for both TPS and MC calculations. The maximum difference of organ doses was 55.9 % (thyroid), but the absolute dose difference in this case was 0.33 Gy which was 0.96% of the prescription dose. The doses to ovaries and testes from MC in out-of-field provided more discrepancy (the maximum difference of 13.2% and 50.8%, respectively). The maximum difference of the 50% heart volume dose between the phantoms and the patient CT images was 40.0%. Conclusion: This study showed the pediatric computational phantoms are applicable to organ doses reconstruction for the radiotherapy patients whose three-dimensional radiological images are not available.« less

Calculating potential fields using microchannel spatial light modulators

NASA Technical Reports Server (NTRS)

Reid, Max B.

1993-01-01

We describe and present experimental results of the optical calculation of potential field maps suitable for mobile robot navigation. The optical computation employs two write modes of a microchannel spatial light modulator (MSLM). In one mode, written patterns expand spatially, and this characteristic is used to create an extended two dimensional function representing the influence of the goal in a robot's workspace. Distinct obstacle patterns are written in a second, non-expanding, mode. A model of the mechanisms determining MSLM write mode characteristics is developed and used to derive the optical calculation time for full potential field maps. Field calculations at a few hertz are possible with current technology, and calculation time vs. map size scales favorably in comparison to digital electronic computation.

Accelerating EPI distortion correction by utilizing a modern GPU-based parallel computation.

PubMed

Yang, Yao-Hao; Huang, Teng-Yi; Wang, Fu-Nien; Chuang, Tzu-Chao; Chen, Nan-Kuei

2013-04-01

The combination of phase demodulation and field mapping is a practical method to correct echo planar imaging (EPI) geometric distortion. However, since phase dispersion accumulates in each phase-encoding step, the calculation complexity of phase modulation is Ny-fold higher than conventional image reconstructions. Thus, correcting EPI images via phase demodulation is generally a time-consuming task. Parallel computing by employing general-purpose calculations on graphics processing units (GPU) can accelerate scientific computing if the algorithm is parallelized. This study proposes a method that incorporates the GPU-based technique into phase demodulation calculations to reduce computation time. The proposed parallel algorithm was applied to a PROPELLER-EPI diffusion tensor data set. The GPU-based phase demodulation method reduced the EPI distortion correctly, and accelerated the computation. The total reconstruction time of the 16-slice PROPELLER-EPI diffusion tensor images with matrix size of 128 × 128 was reduced from 1,754 seconds to 101 seconds by utilizing the parallelized 4-GPU program. GPU computing is a promising method to accelerate EPI geometric correction. The resulting reduction in computation time of phase demodulation should accelerate postprocessing for studies performed with EPI, and should effectuate the PROPELLER-EPI technique for clinical practice. Copyright © 2011 by the American Society of Neuroimaging.

Neutron skyshine calculations for the PDX tokamak

DOE Office of Scientific and Technical Information (OSTI.GOV)

Wheeler, F.J.; Nigg, D.W.

1979-01-01

The Poloidal Divertor Experiment (PDX) at Princeton will be the first operating tokamak to require a substantial radiation shield. The PDX shielding includes a water-filled roof shield over the machine to reduce air scattering skyshine dose in the PDX control room and at the site boundary. During the design of this roof shield a unique method was developed to compute the neutron source emerging from the top of the roof shield for use in Monte Carlo skyshine calculations. The method is based on simple, one-dimensional calculations rather than multidimensional calculations, resulting in considerable savings in computer time and input preparationmore » effort. This method is described.« less

Construction of the energy matrix for complex atoms. Part VIII: Hyperfine structure HPC calculations for terbium atom

NASA Astrophysics Data System (ADS)

Elantkowska, Magdalena; Ruczkowski, Jarosław; Sikorski, Andrzej; Dembczyński, Jerzy

2017-11-01

A parametric analysis of the hyperfine structure (hfs) for the even parity configurations of atomic terbium (Tb I) is presented in this work. We introduce the complete set of 4fN-core states in our high-performance computing (HPC) calculations. For calculations of the huge hyperfine structure matrix, requiring approximately 5000 hours when run on a single CPU, we propose the methods utilizing a personal computer cluster or, alternatively a cluster of Microsoft Azure virtual machines (VM). These methods give a factor 12 performance boost, enabling the calculations to complete in an acceptable time.

PopSc: Computing Toolkit for Basic Statistics of Molecular Population Genetics Simultaneously Implemented in Web-Based Calculator, Python and R

PubMed Central

Huang, Ying; Li, Cao; Liu, Linhai; Jia, Xianbo; Lai, Song-Jia

2016-01-01

Although various computer tools have been elaborately developed to calculate a series of statistics in molecular population genetics for both small- and large-scale DNA data, there is no efficient and easy-to-use toolkit available yet for exclusively focusing on the steps of mathematical calculation. Here, we present PopSc, a bioinformatic toolkit for calculating 45 basic statistics in molecular population genetics, which could be categorized into three classes, including (i) genetic diversity of DNA sequences, (ii) statistical tests for neutral evolution, and (iii) measures of genetic differentiation among populations. In contrast to the existing computer tools, PopSc was designed to directly accept the intermediate metadata, such as allele frequencies, rather than the raw DNA sequences or genotyping results. PopSc is first implemented as the web-based calculator with user-friendly interface, which greatly facilitates the teaching of population genetics in class and also promotes the convenient and straightforward calculation of statistics in research. Additionally, we also provide the Python library and R package of PopSc, which can be flexibly integrated into other advanced bioinformatic packages of population genetics analysis. PMID:27792763

PopSc: Computing Toolkit for Basic Statistics of Molecular Population Genetics Simultaneously Implemented in Web-Based Calculator, Python and R.

PubMed

Chen, Shi-Yi; Deng, Feilong; Huang, Ying; Li, Cao; Liu, Linhai; Jia, Xianbo; Lai, Song-Jia

2016-01-01

Although various computer tools have been elaborately developed to calculate a series of statistics in molecular population genetics for both small- and large-scale DNA data, there is no efficient and easy-to-use toolkit available yet for exclusively focusing on the steps of mathematical calculation. Here, we present PopSc, a bioinformatic toolkit for calculating 45 basic statistics in molecular population genetics, which could be categorized into three classes, including (i) genetic diversity of DNA sequences, (ii) statistical tests for neutral evolution, and (iii) measures of genetic differentiation among populations. In contrast to the existing computer tools, PopSc was designed to directly accept the intermediate metadata, such as allele frequencies, rather than the raw DNA sequences or genotyping results. PopSc is first implemented as the web-based calculator with user-friendly interface, which greatly facilitates the teaching of population genetics in class and also promotes the convenient and straightforward calculation of statistics in research. Additionally, we also provide the Python library and R package of PopSc, which can be flexibly integrated into other advanced bioinformatic packages of population genetics analysis.

Program helps quickly calculate deviated well path

DOE Office of Scientific and Technical Information (OSTI.GOV)

Gardner, M.P.

1993-11-22

A BASIC computer program quickly calculates the angle and measured depth of a simple directional well given only the true vertical depth and total displacement of the target. Many petroleum engineers and geologists need a quick, easy method to calculate the angle and measured depth necessary to reach a target in a proposed deviated well bore. Too many of the existing programs are large and require much input data. The drilling literature is full of equations and methods to calculate the course of well paths from surveys taken after a well is drilled. Very little information, however, covers how tomore » calculate well bore trajectories for proposed wells from limited data. Furthermore, many of the equations are quite complex and difficult to use. A figure lists a computer program with the equations to calculate the well bore trajectory necessary to reach a given displacement and true vertical depth (TVD) for a simple build plant. It can be run on an IBM compatible computer with MS-DOS version 5 or higher, QBasic, or any BASIC that does no require line numbers. QBasic 4.5 compiler will also run the program. The equations are based on conventional geometry and trigonometry.« less

Computational techniques for solar wind flows past terrestrial planets: Theory and computer programs

NASA Technical Reports Server (NTRS)

Stahara, S. S.; Chaussee, D. S.; Trudinger, B. C.; Spreiter, J. R.

1977-01-01

The interaction of the solar wind with terrestrial planets can be predicted using a computer program based on a single fluid, steady, dissipationless, magnetohydrodynamic model to calculate the axisymmetric, supersonic, super-Alfvenic solar wind flow past both magnetic and nonmagnetic planets. The actual calculations are implemented by an assemblage of computer codes organized into one program. These include finite difference codes which determine the gas-dynamic solution, together with a variety of special purpose output codes for determining and automatically plotting both flow field and magnetic field results. Comparisons are made with previous results, and results are presented for a number of solar wind flows. The computational programs developed are documented and are presented in a general user's manual which is included.

Development of a computer code for calculating the steady super/hypersonic inviscid flow around real configurations. Volume 2: Code description

NASA Technical Reports Server (NTRS)

Marconi, F.; Yaeger, L.

1976-01-01

A numerical procedure was developed to compute the inviscid super/hypersonic flow field about complex vehicle geometries accurately and efficiently. A second-order accurate finite difference scheme is used to integrate the three-dimensional Euler equations in regions of continuous flow, while all shock waves are computed as discontinuities via the Rankine-Hugoniot jump conditions. Conformal mappings are used to develop a computational grid. The effects of blunt nose entropy layers are computed in detail. Real gas effects for equilibrium air are included using curve fits of Mollier charts. Typical calculated results for shuttle orbiter, hypersonic transport, and supersonic aircraft configurations are included to demonstrate the usefulness of this tool.

Radiotherapy Monte Carlo simulation using cloud computing technology.

PubMed

Poole, C M; Cornelius, I; Trapp, J V; Langton, C M

2012-12-01

Cloud computing allows for vast computational resources to be leveraged quickly and easily in bursts as and when required. Here we describe a technique that allows for Monte Carlo radiotherapy dose calculations to be performed using GEANT4 and executed in the cloud, with relative simulation cost and completion time evaluated as a function of machine count. As expected, simulation completion time decreases as 1/n for n parallel machines, and relative simulation cost is found to be optimal where n is a factor of the total simulation time in hours. Using the technique, we demonstrate the potential usefulness of cloud computing as a solution for rapid Monte Carlo simulation for radiotherapy dose calculation without the need for dedicated local computer hardware as a proof of principal.

Subsonic and Supersonic Jet Noise Calculations Using PSE and DNS

NASA Technical Reports Server (NTRS)

Balakumar, P.; Owis, Farouk

1999-01-01

Noise radiated from a supersonic jet is computed using the Parabolized Stability Equations (PSE) method. The evolution of the instability waves inside the jet is computed using the PSE method and the noise radiated to the far field from these waves is calculated by solving the wave equation using the Fourier transform method. We performed the computations for a cold supersonic jet of Mach number 2.1 which is excited by disturbances with Strouhal numbers St=.2 and .4 and the azimuthal wavenumber m=l. Good agreement in the sound pressure level are observed between the computed and the measured (Troutt and McLaughlin 1980) results.

A computer graphics based model for scattering from objects of arbitrary shapes in the optical region

NASA Technical Reports Server (NTRS)

Goel, Narendra S.; Rozehnal, Ivan; Thompson, Richard L.

1991-01-01

A computer-graphics-based model, named DIANA, is presented for generation of objects of arbitrary shape and for calculating bidirectional reflectances and scattering from them, in the visible and infrared region. The computer generation is based on a modified Lindenmayer system approach which makes it possible to generate objects of arbitrary shapes and to simulate their growth, dynamics, and movement. Rendering techniques are used to display an object on a computer screen with appropriate shading and shadowing and to calculate the scattering and reflectance from the object. The technique is illustrated with scattering from canopies of simulated corn plants.

PLIF Temperature and Velocity Distributions in Laminar Hypersonic Flat-plate Flow

NASA Technical Reports Server (NTRS)

OByrne, S.; Danehy, P. M.; Houwing, A. F. P.

2003-01-01

Rotational temperature and velocity distributions have been measured across a hypersonic laminar flat-plate boundary layer, using planar laser-induced fluorescence. The measurements are compared to a finite-volume computation and a first-order boundary layer computation, assuming local similarity. Both computations produced similar temperature distributions and nearly identical velocity distributions. The disagreement between calculations is ascribed to the similarity solution not accounting for leading-edge displacement effects. The velocity measurements agreed to within the measurement uncertainty of 2 % with both calculated distributions. The peak measured temperature was 200 K lower than the computed values. This discrepancy is tentatively ascribed to vibrational relaxation in the boundary layer.

VNAP2: A Computer Program for Computation of Two-dimensional, Time-dependent, Compressible, Turbulent Flow

NASA Technical Reports Server (NTRS)

Cline, M. C.

1981-01-01

A computer program, VNAP2, for calculating turbulent (as well as laminar and inviscid), steady, and unsteady flow is presented. It solves the two dimensional, time dependent, compressible Navier-Stokes equations. The turbulence is modeled with either an algebraic mixing length model, a one equation model, or the Jones-Launder two equation model. The geometry may be a single or a dual flowing stream. The interior grid points are computed using the unsplit MacCormack scheme. Two options to speed up the calculations for high Reynolds number flows are included. The boundary grid points are computed using a reference plane characteristic scheme with the viscous terms treated as source functions. An explicit artificial viscosity is included for shock computations. The fluid is assumed to be a perfect gas. The flow boundaries may be arbitrary curved solid walls, inflow/outflow boundaries, or free jet envelopes. Typical problems that can be solved concern nozzles, inlets, jet powered afterbodies, airfoils, and free jet expansions. The accuracy and efficiency of the program are shown by calculations of several inviscid and turbulent flows. The program and its use are described completely, and six sample cases and a code listing are included.

EOSPEC: a complementary toolbox for MODTRAN calculations

NASA Astrophysics Data System (ADS)

Dion, Denis

2016-09-01

For more than a decade, Defence Research and Development Canada (DRDC) has been developing a Library of computer models for the calculations of atmospheric effects on EO-IR sensor performances. The Library, called EOSPEC-LIB (EO-IR Sensor PErformance Computation LIBrary) has been designed as a complement to MODTRAN, the radiative transfer code developed by the Air Force Research Laboratory and Spectral Science Inc. in the USA. The Library comprises modules for the definition of the atmospheric conditions, including aerosols, and provides modules for the calculation of turbulence and fine refraction effects. SMART (Suite for Multi-resolution Atmospheric Radiative Transfer), a key component of EOSPEC, allows one to perform fast computations of transmittances and radiances using MODTRAN through a wide-band correlated-k computational approach. In its most recent version, EOSPEC includes a MODTRAN toolbox whose functions help generate in a format compatible to MODTRAN 5 and 6 atmospheric and aerosol profiles, user-defined refracted optical paths and inputs for configuring the MODTRAN sea radiance (BRDF) model. The paper gives an overall description of the EOSPEC features and capacities. EOSPEC provides augmented capabilities for computations in the lower atmosphere, and for computations in maritime environments.

AlaScan: A Graphical User Interface for Alanine Scanning Free-Energy Calculations.

PubMed

Ramadoss, Vijayaraj; Dehez, François; Chipot, Christophe

2016-06-27

Computation of the free-energy changes that underlie molecular recognition and association has gained significant importance due to its considerable potential in drug discovery. The massive increase of computational power in recent years substantiates the application of more accurate theoretical methods for the calculation of binding free energies. The impact of such advances is the application of parent approaches, like computational alanine scanning, to investigate in silico the effect of amino-acid replacement in protein-ligand and protein-protein complexes, or probe the thermostability of individual proteins. Because human effort represents a significant cost that precludes the routine use of this form of free-energy calculations, minimizing manual intervention constitutes a stringent prerequisite for any such systematic computation. With this objective in mind, we propose a new plug-in, referred to as AlaScan, developed within the popular visualization program VMD to automate the major steps in alanine-scanning calculations, employing free-energy perturbation as implemented in the widely used molecular dynamics code NAMD. The AlaScan plug-in can be utilized upstream, to prepare input files for selected alanine mutations. It can also be utilized downstream to perform the analysis of different alanine-scanning calculations and to report the free-energy estimates in a user-friendly graphical user interface, allowing favorable mutations to be identified at a glance. The plug-in also assists the end-user in assessing the reliability of the calculation through rapid visual inspection.

Computer Program for Point Location And Calculation of ERror (PLACER)

USGS Publications Warehouse

Granato, Gregory E.

1999-01-01

A program designed for point location and calculation of error (PLACER) was developed as part of the Quality Assurance Program of the Federal Highway Administration/U.S. Geological Survey (USGS) National Data and Methodology Synthesis (NDAMS) review process. The program provides a standard method to derive study-site locations from site maps in highwayrunoff, urban-runoff, and other research reports. This report provides a guide for using PLACER, documents methods used to estimate study-site locations, documents the NDAMS Study-Site Locator Form, and documents the FORTRAN code used to implement the method. PLACER is a simple program that calculates the latitude and longitude coordinates of one or more study sites plotted on a published map and estimates the uncertainty of these calculated coordinates. PLACER calculates the latitude and longitude of each study site by interpolating between the coordinates of known features and the locations of study sites using any consistent, linear, user-defined coordinate system. This program will read data entered from the computer keyboard and(or) from a formatted text file, and will write the results to the computer screen and to a text file. PLACER is readily transferable to different computers and operating systems with few (if any) modifications because it is written in standard FORTRAN. PLACER can be used to calculate study site locations in latitude and longitude, using known map coordinates or features that are identifiable in geographic information data bases such as USGS Geographic Names Information System, which is available on the World Wide Web.

Implementation of a Thermodynamic Solver within a Computer Program for Calculating Fission-Product Release Fractions

NASA Astrophysics Data System (ADS)

Barber, Duncan Henry

During some postulated accidents at nuclear power stations, fuel cooling may be impaired. In such cases, the fuel heats up and the subsequent increased fission-gas release from the fuel to the gap may result in fuel sheath failure. After fuel sheath failure, the barrier between the coolant and the fuel pellets is lost or impaired, gases and vapours from the fuel-to-sheath gap and other open voids in the fuel pellets can be vented. Gases and steam from the coolant can enter the broken fuel sheath and interact with the fuel pellet surfaces and the fission-product inclusion on the fuel surface (including material at the surface of the fuel matrix). The chemistry of this interaction is an important mechanism to model in order to assess fission-product releases from fuel. Starting in 1995, the computer program SOURCE 2.0 was developed by the Canadian nuclear industry to model fission-product release from fuel during such accidents. SOURCE 2.0 has employed an early thermochemical model of irradiated uranium dioxide fuel developed at the Royal Military College of Canada. To overcome the limitations of computers of that time, the implementation of the RMC model employed lookup tables to pre-calculated equilibrium conditions. In the intervening years, the RMC model has been improved, the power of computers has increased significantly, and thermodynamic subroutine libraries have become available. This thesis is the result of extensive work based on these three factors. A prototype computer program (referred to as SC11) has been developed that uses a thermodynamic subroutine library to calculate thermodynamic equilibria using Gibbs energy minimization. The Gibbs energy minimization requires the system temperature (T) and pressure (P), and the inventory of chemical elements (n) in the system. In order to calculate the inventory of chemical elements in the fuel, the list of nuclides and nuclear isomers modelled in SC11 had to be expanded from the list used by SOURCE 2.0. A benchmark calculation demonstrates the improvement in agreement of the total inventory of those chemical elements included in the RMC fuel model to an ORIGEN-S calculation. ORIGEN-S is the Oak Ridge isotope generation and depletion computer program. The Gibbs energy minimizer requires a chemical database containing coefficients from which the Gibbs energy of pure compounds, gas and liquid mixtures, and solid solutions can be calculated. The RMC model of irradiated uranium dioxide fuel has been converted into the required format. The Gibbs energy minimizer has been incorporated into a new model of fission-product vaporization from the fuel surface. Calculated release fractions using the new code have been compared to results calculated with SOURCE IST 2.0P11 and to results of tests used in the validation of SOURCE 2.0. The new code shows improvements in agreement with experimental releases for a number of nuclides. Of particular significance is the better agreement between experimental and calculated release fractions for 140La. The improved agreement reflects the inclusion in the RMC model of the solubility of lanthanum (III) oxide (La2O3) in the fuel matrix. Calculated lanthanide release fractions from earlier computer programs were a challenge to environmental qualification analysis of equipment for some accident scenarios. The new prototype computer program would alleviate this concern. Keywords: Nuclear Engineering; Material Science; Thermodynamics; Radioactive Material, Gibbs Energy Minimization, Actinide Generation and Depletion, FissionProduct Generation and Depletion.

Computers and the Rational-Root Theorem--Another View.

ERIC Educational Resources Information Center

Waits, Bert K.; Demana, Franklin

1989-01-01

An approach to finding the rational roots of polynomial equations based on computer graphing is given. It integrates graphing with the purely algebraic approach. Either computers or graphing calculators can be used. (MNS)

Courses About Computers--For Secondary School Students

ERIC Educational Resources Information Center

Mattei, K. C.

1974-01-01

Goals and guidelines for teaching courses about computers to secondary school students are discussed. A method of teaching introductory ideas of computer operations through the use of a programmable calculator is suggested. (DT)

Daubechies wavelets for linear scaling density functional theory.

PubMed

Mohr, Stephan; Ratcliff, Laura E; Boulanger, Paul; Genovese, Luigi; Caliste, Damien; Deutsch, Thierry; Goedecker, Stefan

2014-05-28

We demonstrate that Daubechies wavelets can be used to construct a minimal set of optimized localized adaptively contracted basis functions in which the Kohn-Sham orbitals can be represented with an arbitrarily high, controllable precision. Ground state energies and the forces acting on the ions can be calculated in this basis with the same accuracy as if they were calculated directly in a Daubechies wavelets basis, provided that the amplitude of these adaptively contracted basis functions is sufficiently small on the surface of the localization region, which is guaranteed by the optimization procedure described in this work. This approach reduces the computational costs of density functional theory calculations, and can be combined with sparse matrix algebra to obtain linear scaling with respect to the number of electrons in the system. Calculations on systems of 10,000 atoms or more thus become feasible in a systematic basis set with moderate computational resources. Further computational savings can be achieved by exploiting the similarity of the adaptively contracted basis functions for closely related environments, e.g., in geometry optimizations or combined calculations of neutral and charged systems.

Visualization of unsteady computational fluid dynamics

NASA Astrophysics Data System (ADS)

Haimes, Robert

1994-11-01

A brief summary of the computer environment used for calculating three dimensional unsteady Computational Fluid Dynamic (CFD) results is presented. This environment requires a super computer as well as massively parallel processors (MPP's) and clusters of workstations acting as a single MPP (by concurrently working on the same task) provide the required computational bandwidth for CFD calculations of transient problems. The cluster of reduced instruction set computers (RISC) is a recent advent based on the low cost and high performance that workstation vendors provide. The cluster, with the proper software can act as a multiple instruction/multiple data (MIMD) machine. A new set of software tools is being designed specifically to address visualizing 3D unsteady CFD results in these environments. Three user's manuals for the parallel version of Visual3, pV3, revision 1.00 make up the bulk of this report.

Computational aerodynamics and artificial intelligence

NASA Technical Reports Server (NTRS)

Mehta, U. B.; Kutler, P.

1984-01-01

The general principles of artificial intelligence are reviewed and speculations are made concerning how knowledge based systems can accelerate the process of acquiring new knowledge in aerodynamics, how computational fluid dynamics may use expert systems, and how expert systems may speed the design and development process. In addition, the anatomy of an idealized expert system called AERODYNAMICIST is discussed. Resource requirements for using artificial intelligence in computational fluid dynamics and aerodynamics are examined. Three main conclusions are presented. First, there are two related aspects of computational aerodynamics: reasoning and calculating. Second, a substantial portion of reasoning can be achieved with artificial intelligence. It offers the opportunity of using computers as reasoning machines to set the stage for efficient calculating. Third, expert systems are likely to be new assets of institutions involved in aeronautics for various tasks of computational aerodynamics.

Improved sonic-box computer program for calculating transonic aerodynamic loads on oscillating wings with thickness

NASA Technical Reports Server (NTRS)

Ruo, S. Y.

1978-01-01

A computer program was developed to account approximately for the effects of finite wing thickness in transonic potential flow over an oscillation wing of finite span. The program is based on the original sonic box computer program for planar wing which was extended to account for the effect of wing thickness. Computational efficiency and accuracy were improved and swept trailing edges were accounted for. Account for the nonuniform flow caused by finite thickness was made by application of the local linearization concept with appropriate coordinate transformation. A brief description of each computer routine and the applications of cubic spline and spline surface data fitting techniques used in the program are given, and the method of input was shown in detail. Sample calculations as well as a complete listing of the computer program listing are presented.

Visualization of unsteady computational fluid dynamics

NASA Technical Reports Server (NTRS)

Haimes, Robert

1994-01-01

A brief summary of the computer environment used for calculating three dimensional unsteady Computational Fluid Dynamic (CFD) results is presented. This environment requires a super computer as well as massively parallel processors (MPP's) and clusters of workstations acting as a single MPP (by concurrently working on the same task) provide the required computational bandwidth for CFD calculations of transient problems. The cluster of reduced instruction set computers (RISC) is a recent advent based on the low cost and high performance that workstation vendors provide. The cluster, with the proper software can act as a multiple instruction/multiple data (MIMD) machine. A new set of software tools is being designed specifically to address visualizing 3D unsteady CFD results in these environments. Three user's manuals for the parallel version of Visual3, pV3, revision 1.00 make up the bulk of this report.

Design and implementation of the modified signed digit multiplication routine on a ternary optical computer.

PubMed

Xu, Qun; Wang, Xianchao; Xu, Chao

2017-06-01

Multiplication with traditional electronic computers is faced with a low calculating accuracy and a long computation time delay. To overcome these problems, the modified signed digit (MSD) multiplication routine is established based on the MSD system and the carry-free adder. Also, its parallel algorithm and optimization techniques are studied in detail. With the help of a ternary optical computer's characteristics, the structured data processor is designed especially for the multiplication routine. Several ternary optical operators are constructed to perform M transformations and summations in parallel, which has accelerated the iterative process of multiplication. In particular, the routine allocates data bits of the ternary optical processor based on digits of multiplication input, so the accuracy of the calculation results can always satisfy the users. Finally, the routine is verified by simulation experiments, and the results are in full compliance with the expectations. Compared with an electronic computer, the MSD multiplication routine is not only good at dealing with large-value data and high-precision arithmetic, but also maintains lower power consumption and fewer calculating delays.

Higher-order adaptive finite-element methods for Kohn–Sham density functional theory

DOE Office of Scientific and Technical Information (OSTI.GOV)

Motamarri, P.; Nowak, M.R.; Leiter, K.

2013-11-15

We present an efficient computational approach to perform real-space electronic structure calculations using an adaptive higher-order finite-element discretization of Kohn–Sham density-functional theory (DFT). To this end, we develop an a priori mesh-adaption technique to construct a close to optimal finite-element discretization of the problem. We further propose an efficient solution strategy for solving the discrete eigenvalue problem by using spectral finite-elements in conjunction with Gauss–Lobatto quadrature, and a Chebyshev acceleration technique for computing the occupied eigenspace. The proposed approach has been observed to provide a staggering 100–200-fold computational advantage over the solution of a generalized eigenvalue problem. Using the proposedmore » solution procedure, we investigate the computational efficiency afforded by higher-order finite-element discretizations of the Kohn–Sham DFT problem. Our studies suggest that staggering computational savings—of the order of 1000-fold—relative to linear finite-elements can be realized, for both all-electron and local pseudopotential calculations, by using higher-order finite-element discretizations. On all the benchmark systems studied, we observe diminishing returns in computational savings beyond the sixth-order for accuracies commensurate with chemical accuracy, suggesting that the hexic spectral-element may be an optimal choice for the finite-element discretization of the Kohn–Sham DFT problem. A comparative study of the computational efficiency of the proposed higher-order finite-element discretizations suggests that the performance of finite-element basis is competing with the plane-wave discretization for non-periodic local pseudopotential calculations, and compares to the Gaussian basis for all-electron calculations to within an order of magnitude. Further, we demonstrate the capability of the proposed approach to compute the electronic structure of a metallic system containing 1688 atoms using modest computational resources, and good scalability of the present implementation up to 192 processors.« less

A Python tool to set up relative free energy calculations in GROMACS.

PubMed

Klimovich, Pavel V; Mobley, David L

2015-11-01

Free energy calculations based on molecular dynamics (MD) simulations have seen a tremendous growth in the last decade. However, it is still difficult and tedious to set them up in an automated manner, as the majority of the present-day MD simulation packages lack that functionality. Relative free energy calculations are a particular challenge for several reasons, including the problem of finding a common substructure and mapping the transformation to be applied. Here we present a tool, alchemical-setup.py, that automatically generates all the input files needed to perform relative solvation and binding free energy calculations with the MD package GROMACS. When combined with Lead Optimization Mapper (LOMAP; Liu et al. in J Comput Aided Mol Des 27(9):755-770, 2013), recently developed in our group, alchemical-setup.py allows fully automated setup of relative free energy calculations in GROMACS. Taking a graph of the planned calculations and a mapping, both computed by LOMAP, our tool generates the topology and coordinate files needed to perform relative free energy calculations for a given set of molecules, and provides a set of simulation input parameters. The tool was validated by performing relative hydration free energy calculations for a handful of molecules from the SAMPL4 challenge (Mobley et al. in J Comput Aided Mol Des 28(4):135-150, 2014). Good agreement with previously published results and the straightforward way in which free energy calculations can be conducted make alchemical-setup.py a promising tool for automated setup of relative solvation and binding free energy calculations.

5 CFR 838.242 - Computing lengths of service.

Code of Federal Regulations, 2010 CFR

2010-01-01

... 5 Administrative Personnel 2 2010-01-01 2010-01-01 false Computing lengths of service. 838.242... Affecting Employee Annuities Procedures for Computing the Amount Payable § 838.242 Computing lengths of service. (a)(1) The smallest unit of time that OPM will calculate in computing a formula in a court order...

A Case against Computer Symbolic Manipulation in School Mathematics Today.

ERIC Educational Resources Information Center

Waits, Bert K.; Demana, Franklin

1992-01-01

Presented are two reasons discouraging computer symbol manipulation systems use in school mathematics at present: cost for computer laboratories or expensive pocket computers; and impracticality of exact solution representations. Although development with this technology in mathematics education advances, graphing calculators are recommended to…

Computing with impure numbers - Automatic consistency checking and units conversion using computer algebra

NASA Technical Reports Server (NTRS)

Stoutemyer, D. R.

1977-01-01

The computer algebra language MACSYMA enables the programmer to include symbolic physical units in computer calculations, and features automatic detection of dimensionally-inhomogeneous formulas and conversion of inconsistent units in a dimensionally homogeneous formula. Some examples illustrate these features.

Integral flange design program. [procedure for computing stresses

NASA Technical Reports Server (NTRS)

Wilson, J. F.

1974-01-01

An automated interactive flange design program utilizing an electronic desk top calculator is presented. The program calculates the operating and seating stresses for circular flanges of the integral or optional type subjected to internal pressure. The required input information is documented. The program provides an automated procedure for computing stresses in selected flange geometries for comparison to the allowable code values.

Augmentation of Teaching Tools: Outsourcing the HSD Computing for SPSS Application

ERIC Educational Resources Information Center

Wang, Jianjun

2010-01-01

The widely-used Tukey's HSD index is not produced in the current version of SPSS (i.e., PASW Statistics, version 18), and a computer program named "HSD Calculator" has been chosen to amend this problem. In comparison to hand calculation, this program application does not require table checking, which eliminates potential concern on the size of a…

Minimum time acceleration of aircraft turbofan engines by using an algorithm based on nonlinear programming

NASA Technical Reports Server (NTRS)

Teren, F.

1977-01-01

Minimum time accelerations of aircraft turbofan engines are presented. The calculation of these accelerations was made by using a piecewise linear engine model, and an algorithm based on nonlinear programming. Use of this model and algorithm allows such trajectories to be readily calculated on a digital computer with a minimal expenditure of computer time.

LLNL Mercury Project Trinity Open Science Final Report

DOE Office of Scientific and Technical Information (OSTI.GOV)

Dawson, Shawn A.

The Mercury Monte Carlo particle transport code is used to simulate the transport of radiation through urban environments. These challenging calculations include complicated geometries and require significant computational resources to complete. In the proposed Trinity Open Science calculations, I will investigate computer science aspects of the code which are relevant to convergence of the simulation quantities with increasing Monte Carlo particle counts.

Computer programs for calculating potential flow in propulsion system inlets

NASA Technical Reports Server (NTRS)

Stockman, N. O.; Button, S. L.

1973-01-01

In the course of designing inlets, particularly for VTOL and STOL propulsion systems, a calculational procedure utilizing three computer programs evolved. The chief program is the Douglas axisymmetric potential flow program called EOD which calculates the incompressible potential flow about arbitrary axisymmetric bodies. The other two programs, original with Lewis, are called SCIRCL AND COMBYN. Program SCIRCL generates input for EOD from various specified analytic shapes for the inlet components. Program COMBYN takes basic solutions output by EOD and combines them into solutions of interest, and applies a compressibility correction.

A modular radiative transfer program for gas filter correlation radiometry

NASA Technical Reports Server (NTRS)

Casas, J. C.; Campbell, S. A.

1977-01-01

The fundamentals of a computer program, simulated monochromatic atmospheric radiative transfer (SMART), which calculates atmospheric path transmission, solar radiation, and thermal radiation in the 4.6 micrometer spectral region, are described. A brief outline of atmospheric absorption properties and line by line transmission calculations is explained in conjunction with an outline of the SMART computational procedures. Program flexibility is demonstrated by simulating the response of a gas filter correlation radiometer as one example of an atmospheric infrared sensor. Program limitations, input data requirements, program listing, and comparison of SMART transmission calculations are presented.

A revised version of Graphic Normative Analysis Program (GNAP) with examples of petrologic problem solving

USGS Publications Warehouse

Stuckless, J.S.; VanTrump, G.

1979-01-01

A revised version of Graphic Normative Analysis Program (GNAP) has been developed to allow maximum flexibility in the evaluation of chemical data by the occasional computer user. GNAP calculates ClPW norms, Thornton and Tuttle's differentiation index, Barth's cations, Niggli values and values for variables defined by the user. Calculated values can be displayed graphically in X-Y plots or ternary diagrams. Plotting can be done on a line printer or Calcomp plotter with either weight percent or mole percent data. Modifications in the original program give the user some control over normative calculations for each sample. The number of user-defined variables that can be created from the data has been increased from ten to fifteen. Plotting and calculations can be based on the original data, data adjusted to sum to 100 percent, or data adjusted to sum to 100 percent without water. Analyses for which norms were previously not computable are now computed with footnotes that show excesses or deficiencies in oxides (or volatiles) not accounted for by the norm. This report contains a listing of the computer program, an explanation of the use of the program, and the two sample problems.

Computational comparison of quantum-mechanical models for multistep direct reactions

NASA Astrophysics Data System (ADS)

Koning, A. J.; Akkermans, J. M.

1993-02-01

We have carried out a computational comparison of all existing quantum-mechanical models for multistep direct (MSD) reactions. The various MSD models, including the so-called Feshbach-Kerman-Koonin, Tamura-Udagawa-Lenske and Nishioka-Yoshida-Weidenmüller models, have been implemented in a single computer system. All model calculations thus use the same set of parameters and the same numerical techniques; only one adjustable parameter is employed. The computational results have been compared with experimental energy spectra and angular distributions for several nuclear reactions, namely, 90Zr(p,p') at 80 MeV, 209Bi(p,p') at 62 MeV, and 93Nb(n,n') at 25.7 MeV. In addition, the results have been compared with the Kalbach systematics and with semiclassical exciton model calculations. All quantum MSD models provide a good fit to the experimental data. In addition, they reproduce the systematics very well and are clearly better than semiclassical model calculations. We furthermore show that the calculated predictions do not differ very strongly between the various quantum MSD models, leading to the conclusion that the simplest MSD model (the Feshbach-Kerman-Koonin model) is adequate for the analysis of experimental data.

Computer program for calculating supersonic flow on the windward side conical delta wings by the method of lines

NASA Technical Reports Server (NTRS)

Klunker, E. B.; South, J. C., Jr.; Davis, R. M.

1972-01-01

A user's manual is presented for a program that calculates the supersonic flow on the windward side of conical delta wings with shock attached at the sharp leading edge by the method of lines. The program also has a limited capability for computing the flow about circular and elliptic cones at incidence. It provides information including the shock shape, flow field, isentropic surface-flow properties, and force coefficients. A description of the program operation, a sample computation, and a FORTRAN 4 program listing are included.

A computer program for helicopter rotor noise using Lowson's formula in the time domain

NASA Technical Reports Server (NTRS)

Parks, C. L.

1975-01-01

A computer program (D3910) was developed to calculate both the far field and near field acoustic pressure signature of a tilted rotor in hover or uniform forward speed. The analysis, carried out in the time domain, is based on Lowson's formulation of the acoustic field of a moving force. The digital computer program is described, including methods used in the calculations, a flow chart, program D3910 source listing, instructions for the user, and two test cases with input and output listings and output plots.

Desktop computer graphics for RMS/payload handling flight design

NASA Technical Reports Server (NTRS)

Homan, D. J.

1984-01-01

A computer program, the Multi-Adaptive Drawings, Renderings and Similitudes (MADRAS) program, is discussed. The modeling program, written for a desktop computer system (the Hewlett-Packard 9845/C), is written in BASIC and uses modular construction of objects while generating both wire-frame and hidden-line drawings from any viewpoint. The dimensions and placement of objects are user definable. Once the hidden-line calculations are made for a particular viewpoint, the viewpoint may be rotated in pan, tilt, and roll without further hidden-line calculations. The use and results of this program are discussed.

Materials Data on TiNi (SG:157) by Materials Project

DOE Office of Scientific and Technical Information (OSTI.GOV)

Kristin Persson

2016-02-05

Computed materials data using density functional theory calculations. These calculations determine the electronic structure of bulk materials by solving approximations to the Schrodinger equation. For more information, see https://materialsproject.org/docs/calculations

Materials Data on CdAu (SG:157) by Materials Project

DOE Office of Scientific and Technical Information (OSTI.GOV)

Kristin Persson

2016-03-27

Computed materials data using density functional theory calculations. These calculations determine the electronic structure of bulk materials by solving approximations to the Schrodinger equation. For more information, see https://materialsproject.org/docs/calculations

Materials Data on KP (SG:19) by Materials Project

DOE Office of Scientific and Technical Information (OSTI.GOV)

Kristin Persson

Computed materials data using density functional theory calculations. These calculations determine the electronic structure of bulk materials by solving approximations to the Schrodinger equation. For more information, see https://materialsproject.org/docs/calculations

Materials Data on PdC (SG:216) by Materials Project

DOE Data Explorer

Kristin Persson

2016-09-21

Computed materials data using density functional theory calculations. These calculations determine the electronic structure of bulk materials by solving approximations to the Schrodinger equation. For more information, see https://materialsproject.org/docs/calculations

Materials Data on PdC (SG:225) by Materials Project

DOE Data Explorer

Kristin Persson

2016-09-21

Computed materials data using density functional theory calculations. These calculations determine the electronic structure of bulk materials by solving approximations to the Schrodinger equation. For more information, see https://materialsproject.org/docs/calculations

Materials Data on PuSe (SG:225) by Materials Project

DOE Office of Scientific and Technical Information (OSTI.GOV)

Kristin Persson

2016-02-10

Computed materials data using density functional theory calculations. These calculations determine the electronic structure of bulk materials by solving approximations to the Schrodinger equation. For more information, see https://materialsproject.org/docs/calculations

Materials Data on TiRe (SG:221) by Materials Project

DOE Office of Scientific and Technical Information (OSTI.GOV)

Kristin Persson

2016-04-23

Computed materials data using density functional theory calculations. These calculations determine the electronic structure of bulk materials by solving approximations to the Schrodinger equation. For more information, see https://materialsproject.org/docs/calculations

Materials Data on Ca (SG:139) by Materials Project

DOE Data Explorer

Kristin Persson

2015-01-27

Computed materials data using density functional theory calculations. These calculations determine the electronic structure of bulk materials by solving approximations to the Schrodinger equation. For more information, see https://materialsproject.org/docs/calculations

Materials Data on Ca (SG:229) by Materials Project

DOE Data Explorer

Kristin Persson

2016-04-22

Computed materials data using density functional theory calculations. These calculations determine the electronic structure of bulk materials by solving approximations to the Schrodinger equation. For more information, see https://materialsproject.org/docs/calculations

Materials Data on Ca (SG:221) by Materials Project

DOE Data Explorer

Kristin Persson

2015-02-09

Computed materials data using density functional theory calculations. These calculations determine the electronic structure of bulk materials by solving approximations to the Schrodinger equation. For more information, see https://materialsproject.org/docs/calculations

Materials Data on Ca (SG:194) by Materials Project

DOE Data Explorer

Kristin Persson

2015-02-09

Computed materials data using density functional theory calculations. These calculations determine the electronic structure of bulk materials by solving approximations to the Schrodinger equation. For more information, see https://materialsproject.org/docs/calculations

Materials Data on TiC (SG:225) by Materials Project

DOE Data Explorer

Kristin Persson

2016-02-05

Computed materials data using density functional theory calculations. These calculations determine the electronic structure of bulk materials by solving approximations to the Schrodinger equation. For more information, see https://materialsproject.org/docs/calculations

Materials Data on PuB (SG:225) by Materials Project

DOE Office of Scientific and Technical Information (OSTI.GOV)

Kristin Persson

2014-11-02

Computed materials data using density functional theory calculations. These calculations determine the electronic structure of bulk materials by solving approximations to the Schrodinger equation. For more information, see https://materialsproject.org/docs/calculations

Materials Data on HoP (SG:225) by Materials Project

DOE Office of Scientific and Technical Information (OSTI.GOV)

Kristin Persson

2016-02-05

Computed materials data using density functional theory calculations. These calculations determine the electronic structure of bulk materials by solving approximations to the Schrodinger equation. For more information, see https://materialsproject.org/docs/calculations

Materials Data on HoP (SG:221) by Materials Project

DOE Office of Scientific and Technical Information (OSTI.GOV)

Kristin Persson

2016-07-26

Computed materials data using density functional theory calculations. These calculations determine the electronic structure of bulk materials by solving approximations to the Schrodinger equation. For more information, see https://materialsproject.org/docs/calculations

Materials Data on YSb2 (SG:21) by Materials Project

DOE Office of Scientific and Technical Information (OSTI.GOV)

Kristin Persson

2017-04-07

Computed materials data using density functional theory calculations. These calculations determine the electronic structure of bulk materials by solving approximations to the Schrodinger equation. For more information, see https://materialsproject.org/docs/calculations

Materials Data on TaN (SG:216) by Materials Project

DOE Office of Scientific and Technical Information (OSTI.GOV)

Kristin Persson

2016-09-24

Computed materials data using density functional theory calculations. These calculations determine the electronic structure of bulk materials by solving approximations to the Schrodinger equation. For more information, see https://materialsproject.org/docs/calculations

Materials Data on TaN (SG:221) by Materials Project

DOE Office of Scientific and Technical Information (OSTI.GOV)

Kristin Persson

2016-09-25

Computed materials data using density functional theory calculations. These calculations determine the electronic structure of bulk materials by solving approximations to the Schrodinger equation. For more information, see https://materialsproject.org/docs/calculations

Materials Data on KWO3 (SG:221) by Materials Project

DOE Office of Scientific and Technical Information (OSTI.GOV)

Kristin Persson

2017-07-17

Computed materials data using density functional theory calculations. These calculations determine the electronic structure of bulk materials by solving approximations to the Schrodinger equation. For more information, see https://materialsproject.org/docs/calculations

Materials Data on CaAs (SG:189) by Materials Project

DOE Office of Scientific and Technical Information (OSTI.GOV)

Kristin Persson

2016-02-10

Computed materials data using density functional theory calculations. These calculations determine the electronic structure of bulk materials by solving approximations to the Schrodinger equation. For more information, see https://materialsproject.org/docs/calculations

Materials Data on InN (SG:186) by Materials Project

DOE Data Explorer

Kristin Persson

2014-11-02

Computed materials data using density functional theory calculations. These calculations determine the electronic structure of bulk materials by solving approximations to the Schrodinger equation. For more information, see https://materialsproject.org/docs/calculations

Materials Data on SnPd (SG:62) by Materials Project

DOE Data Explorer

Kristin Persson

2015-01-27

Computed materials data using density functional theory calculations. These calculations determine the electronic structure of bulk materials by solving approximations to the Schrodinger equation. For more information, see https://materialsproject.org/docs/calculations

Materials Data on SrO (SG:225) by Materials Project

DOE Data Explorer

Kristin Persson

2014-11-02

Computed materials data using density functional theory calculations. These calculations determine the electronic structure of bulk materials by solving approximations to the Schrodinger equation. For more information, see https://materialsproject.org/docs/calculations

Materials Data on DyTh (SG:221) by Materials Project

DOE Data Explorer

Kristin Persson

2014-11-02

Computed materials data using density functional theory calculations. These calculations determine the electronic structure of bulk materials by solving approximations to the Schrodinger equation. For more information, see https://materialsproject.org/docs/calculations

Materials Data on In (SG:194) by Materials Project

DOE Data Explorer

Kristin Persson

2016-02-11

Computed materials data using density functional theory calculations. These calculations determine the electronic structure of bulk materials by solving approximations to the Schrodinger equation. For more information, see https://materialsproject.org/docs/calculations

Materials Data on GdGe (SG:63) by Materials Project

DOE Data Explorer

Kristin Persson

2014-11-02

Computed materials data using density functional theory calculations. These calculations determine the electronic structure of bulk materials by solving approximations to the Schrodinger equation. For more information, see https://materialsproject.org/docs/calculations

Materials Data on CrO (SG:225) by Materials Project

DOE Data Explorer

Kristin Persson

2014-11-02

Computed materials data using density functional theory calculations. These calculations determine the electronic structure of bulk materials by solving approximations to the Schrodinger equation. For more information, see https://materialsproject.org/docs/calculations

Materials Data on MgPt (SG:198) by Materials Project

DOE Data Explorer

Kristin Persson

2015-01-27

Computed materials data using density functional theory calculations. These calculations determine the electronic structure of bulk materials by solving approximations to the Schrodinger equation. For more information, see https://materialsproject.org/docs/calculations

Materials Data on USnPt (SG:216) by Materials Project

DOE Data Explorer

Kristin Persson

2015-03-19

Computed materials data using density functional theory calculations. These calculations determine the electronic structure of bulk materials by solving approximations to the Schrodinger equation. For more information, see https://materialsproject.org/docs/calculations

Materials Data on Be (SG:136) by Materials Project

DOE Data Explorer

Kristin Persson

2016-09-17

Computed materials data using density functional theory calculations. These calculations determine the electronic structure of bulk materials by solving approximations to the Schrodinger equation. For more information, see https://materialsproject.org/docs/calculations

Materials Data on Nd (SG:229) by Materials Project

DOE Data Explorer

Kristin Persson

2014-11-02

Computed materials data using density functional theory calculations. These calculations determine the electronic structure of bulk materials by solving approximations to the Schrodinger equation. For more information, see https://materialsproject.org/docs/calculations

Materials Data on DyNi (SG:62) by Materials Project

DOE Data Explorer

Kristin Persson

2015-01-27

Computed materials data using density functional theory calculations. These calculations determine the electronic structure of bulk materials by solving approximations to the Schrodinger equation. For more information, see https://materialsproject.org/docs/calculations

Materials Data on SbIr (SG:194) by Materials Project

DOE Data Explorer

Kristin Persson

2015-02-09

Computed materials data using density functional theory calculations. These calculations determine the electronic structure of bulk materials by solving approximations to the Schrodinger equation. For more information, see https://materialsproject.org/docs/calculations

Materials Data on BaSe (SG:225) by Materials Project

DOE Data Explorer

Kristin Persson

2014-11-02

Computed materials data using density functional theory calculations. These calculations determine the electronic structure of bulk materials by solving approximations to the Schrodinger equation. For more information, see https://materialsproject.org/docs/calculations

Materials Data on BaSe (SG:221) by Materials Project

DOE Data Explorer

Kristin Persson

2014-11-02

Computed materials data using density functional theory calculations. These calculations determine the electronic structure of bulk materials by solving approximations to the Schrodinger equation. For more information, see https://materialsproject.org/docs/calculations

Materials Data on BPS4 (SG:23) by Materials Project

DOE Data Explorer

Kristin Persson

2014-11-02

Computed materials data using density functional theory calculations. These calculations determine the electronic structure of bulk materials by solving approximations to the Schrodinger equation. For more information, see https://materialsproject.org/docs/calculations

Materials Data on GaN (SG:216) by Materials Project

DOE Data Explorer

Kristin Persson

2014-07-09

Computed materials data using density functional theory calculations. These calculations determine the electronic structure of bulk materials by solving approximations to the Schrodinger equation. For more information, see https://materialsproject.org/docs/calculations

Materials Data on GaN (SG:225) by Materials Project

DOE Data Explorer

Kristin Persson

2014-11-02

Computed materials data using density functional theory calculations. These calculations determine the electronic structure of bulk materials by solving approximations to the Schrodinger equation. For more information, see https://materialsproject.org/docs/calculations

Materials Data on GaN (SG:194) by Materials Project

DOE Data Explorer

Kristin Persson

2016-09-15

Computed materials data using density functional theory calculations. These calculations determine the electronic structure of bulk materials by solving approximations to the Schrodinger equation. For more information, see https://materialsproject.org/docs/calculations

Materials Data on GaN (SG:186) by Materials Project

DOE Data Explorer

Kristin Persson

2014-07-09

Computed materials data using density functional theory calculations. These calculations determine the electronic structure of bulk materials by solving approximations to the Schrodinger equation. For more information, see https://materialsproject.org/docs/calculations

Materials Data on TlBr (SG:225) by Materials Project

DOE Data Explorer

Kristin Persson

2014-07-09

Computed materials data using density functional theory calculations. These calculations determine the electronic structure of bulk materials by solving approximations to the Schrodinger equation. For more information, see https://materialsproject.org/docs/calculations

Materials Data on TlBr (SG:221) by Materials Project

DOE Data Explorer

Kristin Persson

2014-11-02

Computed materials data using density functional theory calculations. These calculations determine the electronic structure of bulk materials by solving approximations to the Schrodinger equation. For more information, see https://materialsproject.org/docs/calculations

Materials Data on TlBr (SG:63) by Materials Project

DOE Office of Scientific and Technical Information (OSTI.GOV)

Kristin Persson

2014-07-09

Computed materials data using density functional theory calculations. These calculations determine the electronic structure of bulk materials by solving approximations to the Schrodinger equation. For more information, see https://materialsproject.org/docs/calculations

Materials Data on P (SG:12) by Materials Project

DOE Data Explorer

Kristin Persson

2014-11-02

Computed materials data using density functional theory calculations. These calculations determine the electronic structure of bulk materials by solving approximations to the Schrodinger equation. For more information, see https://materialsproject.org/docs/calculations

Materials Data on LuP (SG:225) by Materials Project

DOE Data Explorer

Kristin Persson

2014-11-02

Computed materials data using density functional theory calculations. These calculations determine the electronic structure of bulk materials by solving approximations to the Schrodinger equation. For more information, see https://materialsproject.org/docs/calculations

Materials Data on P (SG:64) by Materials Project

DOE Data Explorer

Kristin Persson

2014-11-02

Computed materials data using density functional theory calculations. These calculations determine the electronic structure of bulk materials by solving approximations to the Schrodinger equation. For more information, see https://materialsproject.org/docs/calculations

Materials Data on CoPSe (SG:61) by Materials Project

DOE Data Explorer

Kristin Persson

2014-11-02

Computed materials data using density functional theory calculations. These calculations determine the electronic structure of bulk materials by solving approximations to the Schrodinger equation. For more information, see https://materialsproject.org/docs/calculations

Materials Data on P (SG:225) by Materials Project

DOE Data Explorer

Kristin Persson

2014-07-09

Computed materials data using density functional theory calculations. These calculations determine the electronic structure of bulk materials by solving approximations to the Schrodinger equation. For more information, see https://materialsproject.org/docs/calculations

Materials Data on P (SG:0) by Materials Project

DOE Data Explorer

Kristin Persson

2016-02-11

Computed materials data using density functional theory calculations. These calculations determine the electronic structure of bulk materials by solving approximations to the Schrodinger equation. For more information, see https://materialsproject.org/docs/calculations

Materials Data on P (SG:13) by Materials Project

DOE Data Explorer

Kristin Persson

2014-07-09

Computed materials data using density functional theory calculations. These calculations determine the electronic structure of bulk materials by solving approximations to the Schrodinger equation. For more information, see https://materialsproject.org/docs/calculations

Materials Data on LuPPt (SG:187) by Materials Project

DOE Data Explorer

Kristin Persson

2014-11-02

Computed materials data using density functional theory calculations. These calculations determine the electronic structure of bulk materials by solving approximations to the Schrodinger equation. For more information, see https://materialsproject.org/docs/calculations

Materials Data on NpP (SG:225) by Materials Project

DOE Data Explorer

Kristin Persson

2015-02-09

Computed materials data using density functional theory calculations. These calculations determine the electronic structure of bulk materials by solving approximations to the Schrodinger equation. For more information, see https://materialsproject.org/docs/calculations

Materials Data on P (SG:74) by Materials Project

DOE Data Explorer

Kristin Persson

2016-02-10

Computed materials data using density functional theory calculations. These calculations determine the electronic structure of bulk materials by solving approximations to the Schrodinger equation. For more information, see https://materialsproject.org/docs/calculations

Materials Data on P (SG:2) by Materials Project

DOE Data Explorer

Kristin Persson

2014-11-02

Computed materials data using density functional theory calculations. These calculations determine the electronic structure of bulk materials by solving approximations to the Schrodinger equation. For more information, see https://materialsproject.org/docs/calculations

Materials Data on P (SG:221) by Materials Project

DOE Data Explorer

Kristin Persson

2014-07-09

Computed materials data using density functional theory calculations. These calculations determine the electronic structure of bulk materials by solving approximations to the Schrodinger equation. For more information, see https://materialsproject.org/docs/calculations

Materials Data on FeP (SG:62) by Materials Project

DOE Data Explorer

Kristin Persson

2015-02-09

Computed materials data using density functional theory calculations. These calculations determine the electronic structure of bulk materials by solving approximations to the Schrodinger equation. For more information, see https://materialsproject.org/docs/calculations

Materials Data on P (SG:166) by Materials Project

DOE Data Explorer

Kristin Persson

2015-02-09

Computed materials data using density functional theory calculations. These calculations determine the electronic structure of bulk materials by solving approximations to the Schrodinger equation. For more information, see https://materialsproject.org/docs/calculations

Materials Data on CaPAu (SG:194) by Materials Project

DOE Data Explorer

Kristin Persson

2015-02-09

Computed materials data using density functional theory calculations. These calculations determine the electronic structure of bulk materials by solving approximations to the Schrodinger equation. For more information, see https://materialsproject.org/docs/calculations

Materials Data on VO2 (SG:59) by Materials Project

DOE Office of Scientific and Technical Information (OSTI.GOV)

Kristin Persson

2014-09-30

Computed materials data using density functional theory calculations. These calculations determine the electronic structure of bulk materials by solving approximations to the Schrodinger equation. For more information, see https://materialsproject.org/docs/calculations

Materials Data on VO2 (SG:166) by Materials Project

DOE Office of Scientific and Technical Information (OSTI.GOV)

Kristin Persson

2014-09-30

Computed materials data using density functional theory calculations. These calculations determine the electronic structure of bulk materials by solving approximations to the Schrodinger equation. For more information, see https://materialsproject.org/docs/calculations

Materials Data on VO2 (SG:1) by Materials Project

DOE Office of Scientific and Technical Information (OSTI.GOV)

Kristin Persson

2014-09-30

Computed materials data using density functional theory calculations. These calculations determine the electronic structure of bulk materials by solving approximations to the Schrodinger equation. For more information, see https://materialsproject.org/docs/calculations

Materials Data on VO2 (SG:15) by Materials Project

DOE Office of Scientific and Technical Information (OSTI.GOV)

Kristin Persson

2014-09-30

Computed materials data using density functional theory calculations. These calculations determine the electronic structure of bulk materials by solving approximations to the Schrodinger equation. For more information, see https://materialsproject.org/docs/calculations

Materials Data on VO2 (SG:227) by Materials Project

DOE Office of Scientific and Technical Information (OSTI.GOV)

Kristin Persson

2014-11-02

Computed materials data using density functional theory calculations. These calculations determine the electronic structure of bulk materials by solving approximations to the Schrodinger equation. For more information, see https://materialsproject.org/docs/calculations

Materials Data on VO2 (SG:63) by Materials Project

DOE Office of Scientific and Technical Information (OSTI.GOV)

Kristin Persson

2014-09-30

Computed materials data using density functional theory calculations. These calculations determine the electronic structure of bulk materials by solving approximations to the Schrodinger equation. For more information, see https://materialsproject.org/docs/calculations

Materials Data on VO2 (SG:139) by Materials Project

DOE Office of Scientific and Technical Information (OSTI.GOV)

Kristin Persson

2016-04-22

Computed materials data using density functional theory calculations. These calculations determine the electronic structure of bulk materials by solving approximations to the Schrodinger equation. For more information, see https://materialsproject.org/docs/calculations

Materials Data on VO2 (SG:10) by Materials Project

DOE Office of Scientific and Technical Information (OSTI.GOV)

Kristin Persson

2016-04-22

Computed materials data using density functional theory calculations. These calculations determine the electronic structure of bulk materials by solving approximations to the Schrodinger equation. For more information, see https://materialsproject.org/docs/calculations

Materials Data on VO2 (SG:166) by Materials Project

DOE Office of Scientific and Technical Information (OSTI.GOV)

Kristin Persson

2016-04-23

Computed materials data using density functional theory calculations. These calculations determine the electronic structure of bulk materials by solving approximations to the Schrodinger equation. For more information, see https://materialsproject.org/docs/calculations

Materials Data on VO2 (SG:12) by Materials Project

DOE Office of Scientific and Technical Information (OSTI.GOV)

Kristin Persson

2016-04-22

Computed materials data using density functional theory calculations. These calculations determine the electronic structure of bulk materials by solving approximations to the Schrodinger equation. For more information, see https://materialsproject.org/docs/calculations

Materials Data on VO2 (SG:74) by Materials Project

DOE Office of Scientific and Technical Information (OSTI.GOV)

Kristin Persson

2014-09-30

Computed materials data using density functional theory calculations. These calculations determine the electronic structure of bulk materials by solving approximations to the Schrodinger equation. For more information, see https://materialsproject.org/docs/calculations

Materials Data on VO2 (SG:10) by Materials Project

DOE Office of Scientific and Technical Information (OSTI.GOV)

Kristin Persson

2016-02-04

Computed materials data using density functional theory calculations. These calculations determine the electronic structure of bulk materials by solving approximations to the Schrodinger equation. For more information, see https://materialsproject.org/docs/calculations

Materials Data on VO2 (SG:2) by Materials Project

DOE Office of Scientific and Technical Information (OSTI.GOV)

Kristin Persson

2016-04-22

Computed materials data using density functional theory calculations. These calculations determine the electronic structure of bulk materials by solving approximations to the Schrodinger equation. For more information, see https://materialsproject.org/docs/calculations

Materials Data on VO2 (SG:194) by Materials Project

DOE Office of Scientific and Technical Information (OSTI.GOV)

Kristin Persson

2014-09-30

Computed materials data using density functional theory calculations. These calculations determine the electronic structure of bulk materials by solving approximations to the Schrodinger equation. For more information, see https://materialsproject.org/docs/calculations

Materials Data on VO2 (SG:62) by Materials Project

DOE Office of Scientific and Technical Information (OSTI.GOV)

Kristin Persson

2014-11-02

Computed materials data using density functional theory calculations. These calculations determine the electronic structure of bulk materials by solving approximations to the Schrodinger equation. For more information, see https://materialsproject.org/docs/calculations

Materials Data on VO2 (SG:136) by Materials Project

DOE Office of Scientific and Technical Information (OSTI.GOV)

Kristin Persson

2014-11-02

Computed materials data using density functional theory calculations. These calculations determine the electronic structure of bulk materials by solving approximations to the Schrodinger equation. For more information, see https://materialsproject.org/docs/calculations

Materials Data on VO2 (SG:11) by Materials Project

DOE Office of Scientific and Technical Information (OSTI.GOV)

Kristin Persson

2014-09-30

Computed materials data using density functional theory calculations. These calculations determine the electronic structure of bulk materials by solving approximations to the Schrodinger equation. For more information, see https://materialsproject.org/docs/calculations

Materials Data on VO2 (SG:160) by Materials Project

DOE Office of Scientific and Technical Information (OSTI.GOV)

Kristin Persson

2014-09-30

Computed materials data using density functional theory calculations. These calculations determine the electronic structure of bulk materials by solving approximations to the Schrodinger equation. For more information, see https://materialsproject.org/docs/calculations

Materials Data on VO2 (SG:87) by Materials Project

DOE Office of Scientific and Technical Information (OSTI.GOV)

Kristin Persson

2014-09-30

Computed materials data using density functional theory calculations. These calculations determine the electronic structure of bulk materials by solving approximations to the Schrodinger equation. For more information, see https://materialsproject.org/docs/calculations

Materials Data on VO2 (SG:1) by Materials Project

DOE Office of Scientific and Technical Information (OSTI.GOV)

Kristin Persson

2016-04-22

Computed materials data using density functional theory calculations. These calculations determine the electronic structure of bulk materials by solving approximations to the Schrodinger equation. For more information, see https://materialsproject.org/docs/calculations

Materials Data on U (SG:136) by Materials Project

DOE Data Explorer

Kristin Persson

2016-02-05

Computed materials data using density functional theory calculations. These calculations determine the electronic structure of bulk materials by solving approximations to the Schrodinger equation. For more information, see https://materialsproject.org/docs/calculations

Materials Data on U (SG:63) by Materials Project

DOE Data Explorer

Kristin Persson

2016-02-10

Computed materials data using density functional theory calculations. These calculations determine the electronic structure of bulk materials by solving approximations to the Schrodinger equation. For more information, see https://materialsproject.org/docs/calculations

Materials Data on U (SG:229) by Materials Project

DOE Data Explorer

Kristin Persson

2015-02-09

Computed materials data using density functional theory calculations. These calculations determine the electronic structure of bulk materials by solving approximations to the Schrodinger equation. For more information, see https://materialsproject.org/docs/calculations

Materials Data on U (SG:102) by Materials Project

DOE Data Explorer

Kristin Persson

2016-02-10

Computed materials data using density functional theory calculations. These calculations determine the electronic structure of bulk materials by solving approximations to the Schrodinger equation. For more information, see https://materialsproject.org/docs/calculations

Materials Data on U (SG:225) by Materials Project

DOE Data Explorer

Kristin Persson

2016-09-18

Computed materials data using density functional theory calculations. These calculations determine the electronic structure of bulk materials by solving approximations to the Schrodinger equation. For more information, see https://materialsproject.org/docs/calculations

Materials Data on CuS (SG:63) by Materials Project

DOE Office of Scientific and Technical Information (OSTI.GOV)

Kristin Persson

2016-04-22

Computed materials data using density functional theory calculations. These calculations determine the electronic structure of bulk materials by solving approximations to the Schrodinger equation. For more information, see https://materialsproject.org/docs/calculations

Materials Data on CuS (SG:194) by Materials Project

DOE Office of Scientific and Technical Information (OSTI.GOV)

Kristin Persson

2016-04-22

Computed materials data using density functional theory calculations. These calculations determine the electronic structure of bulk materials by solving approximations to the Schrodinger equation. For more information, see https://materialsproject.org/docs/calculations

Materials Data on CuS (SG:225) by Materials Project

DOE Office of Scientific and Technical Information (OSTI.GOV)

Kristin Persson

2017-04-25

Computed materials data using density functional theory calculations. These calculations determine the electronic structure of bulk materials by solving approximations to the Schrodinger equation. For more information, see https://materialsproject.org/docs/calculations

Materials Data on BiO (SG:160) by Materials Project

DOE Data Explorer

Kristin Persson

2014-11-02

Computed materials data using density functional theory calculations. These calculations determine the electronic structure of bulk materials by solving approximations to the Schrodinger equation. For more information, see https://materialsproject.org/docs/calculations

Materials Data on VO2 (SG:14) by Materials Project

DOE Office of Scientific and Technical Information (OSTI.GOV)

Kristin Persson

2017-04-14

Computed materials data using density functional theory calculations. These calculations determine the electronic structure of bulk materials by solving approximations to the Schrodinger equation. For more information, see https://materialsproject.org/docs/calculations

Materials Data on NaSi (SG:15) by Materials Project

DOE Data Explorer

Kristin Persson

2014-11-02

Computed materials data using density functional theory calculations. These calculations determine the electronic structure of bulk materials by solving approximations to the Schrodinger equation. For more information, see https://materialsproject.org/docs/calculations

Materials Data on VS2 (SG:2) by Materials Project

DOE Office of Scientific and Technical Information (OSTI.GOV)

Kristin Persson

2016-02-04

Computed materials data using density functional theory calculations. These calculations determine the electronic structure of bulk materials by solving approximations to the Schrodinger equation. For more information, see https://materialsproject.org/docs/calculations

Materials Data on CoMo (SG:221) by Materials Project

DOE Office of Scientific and Technical Information (OSTI.GOV)

Kristin Persson

Computed materials data using density functional theory calculations. These calculations determine the electronic structure of bulk materials by solving approximations to the Schrodinger equation. For more information, see https://materialsproject.org/docs/calculations

Materials Data on SiS (SG:53) by Materials Project

DOE Office of Scientific and Technical Information (OSTI.GOV)

Kristin Persson

Computed materials data using density functional theory calculations. These calculations determine the electronic structure of bulk materials by solving approximations to the Schrodinger equation. For more information, see https://materialsproject.org/docs/calculations

Materials Data on P (SG:53) by Materials Project

DOE Office of Scientific and Technical Information (OSTI.GOV)

Kristin Persson

Computed materials data using density functional theory calculations. These calculations determine the electronic structure of bulk materials by solving approximations to the Schrodinger equation. For more information, see https://materialsproject.org/docs/calculations

Materials Data on B (SG:1) by Materials Project

DOE Data Explorer

Kristin Persson

2016-02-11

Computed materials data using density functional theory calculations. These calculations determine the electronic structure of bulk materials by solving approximations to the Schrodinger equation. For more information, see https://materialsproject.org/docs/calculations

Materials Data on B (SG:134) by Materials Project

DOE Data Explorer

Kristin Persson

2014-07-09

Computed materials data using density functional theory calculations. These calculations determine the electronic structure of bulk materials by solving approximations to the Schrodinger equation. For more information, see https://materialsproject.org/docs/calculations

Materials Data on B (SG:166) by Materials Project

DOE Data Explorer

Kristin Persson

2014-11-02

Computed materials data using density functional theory calculations. These calculations determine the electronic structure of bulk materials by solving approximations to the Schrodinger equation. For more information, see https://materialsproject.org/docs/calculations

Materials Data on BNCl2 (SG:146) by Materials Project

DOE Data Explorer

Kristin Persson

2014-11-02

Computed materials data using density functional theory calculations. These calculations determine the electronic structure of bulk materials by solving approximations to the Schrodinger equation. For more information, see https://materialsproject.org/docs/calculations

Materials Data on B (SG:134) by Materials Project

DOE Data Explorer

Kristin Persson

2016-02-10

Computed materials data using density functional theory calculations. These calculations determine the electronic structure of bulk materials by solving approximations to the Schrodinger equation. For more information, see https://materialsproject.org/docs/calculations

Materials Data on BAs (SG:216) by Materials Project

DOE Data Explorer

Kristin Persson

2014-11-02

Computed materials data using density functional theory calculations. These calculations determine the electronic structure of bulk materials by solving approximations to the Schrodinger equation. For more information, see https://materialsproject.org/docs/calculations

Materials Data on TiB (SG:216) by Materials Project

DOE Data Explorer

Kristin Persson

2014-11-02

Computed materials data using density functional theory calculations. These calculations determine the electronic structure of bulk materials by solving approximations to the Schrodinger equation. For more information, see https://materialsproject.org/docs/calculations

Materials Data on B (SG:166) by Materials Project

DOE Data Explorer

Kristin Persson

2016-02-10

Computed materials data using density functional theory calculations. These calculations determine the electronic structure of bulk materials by solving approximations to the Schrodinger equation. For more information, see https://materialsproject.org/docs/calculations

Materials Data on CoW (SG:221) by Materials Project

DOE Office of Scientific and Technical Information (OSTI.GOV)

Kristin Persson

2016-09-15

Computed materials data using density functional theory calculations. These calculations determine the electronic structure of bulk materials by solving approximations to the Schrodinger equation. For more information, see https://materialsproject.org/docs/calculations

Materials Data on Mg (SG:229) by Materials Project

DOE Data Explorer

Kristin Persson

2015-02-09

Computed materials data using density functional theory calculations. These calculations determine the electronic structure of bulk materials by solving approximations to the Schrodinger equation. For more information, see https://materialsproject.org/docs/calculations

Materials Data on Mg (SG:194) by Materials Project

DOE Data Explorer

Kristin Persson

2016-02-11

Computed materials data using density functional theory calculations. These calculations determine the electronic structure of bulk materials by solving approximations to the Schrodinger equation. For more information, see https://materialsproject.org/docs/calculations

Materials Data on RbS (SG:71) by Materials Project

DOE Data Explorer

Kristin Persson

2014-07-09

Computed materials data using density functional theory calculations. These calculations determine the electronic structure of bulk materials by solving approximations to the Schrodinger equation. For more information, see https://materialsproject.org/docs/calculations

Materials Data on RbS (SG:189) by Materials Project

DOE Office of Scientific and Technical Information (OSTI.GOV)

Kristin Persson

2014-07-09

Computed materials data using density functional theory calculations. These calculations determine the electronic structure of bulk materials by solving approximations to the Schrodinger equation. For more information, see https://materialsproject.org/docs/calculations

Materials Data on CCl4 (SG:15) by Materials Project

DOE Office of Scientific and Technical Information (OSTI.GOV)

Kristin Persson

2016-08-23

Computed materials data using density functional theory calculations. These calculations determine the electronic structure of bulk materials by solving approximations to the Schrodinger equation. For more information, see https://materialsproject.org/docs/calculations

Materials Data on PH3 (SG:1) by Materials Project

DOE Office of Scientific and Technical Information (OSTI.GOV)

Kristin Persson

2014-07-09

Computed materials data using density functional theory calculations. These calculations determine the electronic structure of bulk materials by solving approximations to the Schrodinger equation. For more information, see https://materialsproject.org/docs/calculations

Materials Data on USb (SG:221) by Materials Project

DOE Office of Scientific and Technical Information (OSTI.GOV)

Kristin Persson

2014-11-02

Computed materials data using density functional theory calculations. These calculations determine the electronic structure of bulk materials by solving approximations to the Schrodinger equation. For more information, see https://materialsproject.org/docs/calculations

Materials Data on USb (SG:225) by Materials Project

DOE Office of Scientific and Technical Information (OSTI.GOV)

Kristin Persson

2016-07-14

Computed materials data using density functional theory calculations. These calculations determine the electronic structure of bulk materials by solving approximations to the Schrodinger equation. For more information, see https://materialsproject.org/docs/calculations

Materials Data on UN (SG:225) by Materials Project

DOE Office of Scientific and Technical Information (OSTI.GOV)

Kristin Persson

2016-04-23

Computed materials data using density functional theory calculations. These calculations determine the electronic structure of bulk materials by solving approximations to the Schrodinger equation. For more information, see https://materialsproject.org/docs/calculations

Materials Data on KSb2 (SG:12) by Materials Project

DOE Data Explorer

Kristin Persson

2014-11-02

Computed materials data using density functional theory calculations. These calculations determine the electronic structure of bulk materials by solving approximations to the Schrodinger equation. For more information, see https://materialsproject.org/docs/calculations

Materials Data on KTlO (SG:12) by Materials Project

DOE Data Explorer

Kristin Persson

2014-11-02

Computed materials data using density functional theory calculations. These calculations determine the electronic structure of bulk materials by solving approximations to the Schrodinger equation. For more information, see https://materialsproject.org/docs/calculations

Materials Data on ThC (SG:221) by Materials Project

DOE Office of Scientific and Technical Information (OSTI.GOV)

Kristin Persson

Computed materials data using density functional theory calculations. These calculations determine the electronic structure of bulk materials by solving approximations to the Schrodinger equation. For more information, see https://materialsproject.org/docs/calculations

Materials Data on ThC (SG:225) by Materials Project

DOE Data Explorer

Kristin Persson

2015-02-09

Computed materials data using density functional theory calculations. These calculations determine the electronic structure of bulk materials by solving approximations to the Schrodinger equation. For more information, see https://materialsproject.org/docs/calculations

Materials Data on IrN (SG:131) by Materials Project

DOE Office of Scientific and Technical Information (OSTI.GOV)

Kristin Persson

2016-09-15

Computed materials data using density functional theory calculations. These calculations determine the electronic structure of bulk materials by solving approximations to the Schrodinger equation. For more information, see https://materialsproject.org/docs/calculations

Materials Data on TiH (SG:131) by Materials Project

DOE Office of Scientific and Technical Information (OSTI.GOV)

Kristin Persson

2016-02-11

Computed materials data using density functional theory calculations. These calculations determine the electronic structure of bulk materials by solving approximations to the Schrodinger equation. For more information, see https://materialsproject.org/docs/calculations

Materials Data on PtO (SG:131) by Materials Project

DOE Office of Scientific and Technical Information (OSTI.GOV)

Kristin Persson

2016-02-10

Computed materials data using density functional theory calculations. These calculations determine the electronic structure of bulk materials by solving approximations to the Schrodinger equation. For more information, see https://materialsproject.org/docs/calculations

Materials Data on PdN (SG:131) by Materials Project

DOE Office of Scientific and Technical Information (OSTI.GOV)

Kristin Persson

2016-05-24

Computed materials data using density functional theory calculations. These calculations determine the electronic structure of bulk materials by solving approximations to the Schrodinger equation. For more information, see https://materialsproject.org/docs/calculations

Materials Data on OsN (SG:131) by Materials Project

DOE Office of Scientific and Technical Information (OSTI.GOV)

Kristin Persson

2016-05-24

Computed materials data using density functional theory calculations. These calculations determine the electronic structure of bulk materials by solving approximations to the Schrodinger equation. For more information, see https://materialsproject.org/docs/calculations

Materials Data on CuO (SG:131) by Materials Project

DOE Office of Scientific and Technical Information (OSTI.GOV)

Kristin Persson

2016-04-22

Computed materials data using density functional theory calculations. These calculations determine the electronic structure of bulk materials by solving approximations to the Schrodinger equation. For more information, see https://materialsproject.org/docs/calculations

Materials Data on PbO (SG:131) by Materials Project

DOE Office of Scientific and Technical Information (OSTI.GOV)

Kristin Persson

2016-02-10

Computed materials data using density functional theory calculations. These calculations determine the electronic structure of bulk materials by solving approximations to the Schrodinger equation. For more information, see https://materialsproject.org/docs/calculations

Materials Data on CrO (SG:131) by Materials Project

DOE Office of Scientific and Technical Information (OSTI.GOV)

Kristin Persson

2016-04-22

Computed materials data using density functional theory calculations. These calculations determine the electronic structure of bulk materials by solving approximations to the Schrodinger equation. For more information, see https://materialsproject.org/docs/calculations

Materials Data on ReN (SG:131) by Materials Project

DOE Office of Scientific and Technical Information (OSTI.GOV)

Kristin Persson

2016-09-03

Computed materials data using density functional theory calculations. These calculations determine the electronic structure of bulk materials by solving approximations to the Schrodinger equation. For more information, see https://materialsproject.org/docs/calculations

Materials Data on YCoC (SG:131) by Materials Project

DOE Office of Scientific and Technical Information (OSTI.GOV)

Kristin Persson

2016-02-10

Computed materials data using density functional theory calculations. These calculations determine the electronic structure of bulk materials by solving approximations to the Schrodinger equation. For more information, see https://materialsproject.org/docs/calculations

Materials Data on TcN (SG:131) by Materials Project

DOE Office of Scientific and Technical Information (OSTI.GOV)

Kristin Persson

2016-05-23

Computed materials data using density functional theory calculations. These calculations determine the electronic structure of bulk materials by solving approximations to the Schrodinger equation. For more information, see https://materialsproject.org/docs/calculations

Materials Data on ZrH (SG:131) by Materials Project

DOE Office of Scientific and Technical Information (OSTI.GOV)

Kristin Persson

2016-02-10

Computed materials data using density functional theory calculations. These calculations determine the electronic structure of bulk materials by solving approximations to the Schrodinger equation. For more information, see https://materialsproject.org/docs/calculations

Materials Data on USO (SG:129) by Materials Project

DOE Office of Scientific and Technical Information (OSTI.GOV)

Kristin Persson

2016-04-22

Computed materials data using density functional theory calculations. These calculations determine the electronic structure of bulk materials by solving approximations to the Schrodinger equation. For more information, see https://materialsproject.org/docs/calculations

Materials Data on AlSb (SG:63) by Materials Project

DOE Office of Scientific and Technical Information (OSTI.GOV)

Kristin Persson

2017-04-28

Computed materials data using density functional theory calculations. These calculations determine the electronic structure of bulk materials by solving approximations to the Schrodinger equation. For more information, see https://materialsproject.org/docs/calculations

Materials Data on LaSn (SG:63) by Materials Project

DOE Office of Scientific and Technical Information (OSTI.GOV)

Kristin Persson

2017-04-07

Computed materials data using density functional theory calculations. These calculations determine the electronic structure of bulk materials by solving approximations to the Schrodinger equation. For more information, see https://materialsproject.org/docs/calculations

Materials Data on CeRh (SG:63) by Materials Project

DOE Office of Scientific and Technical Information (OSTI.GOV)

Kristin Persson

2017-04-07

Computed materials data using density functional theory calculations. These calculations determine the electronic structure of bulk materials by solving approximations to the Schrodinger equation. For more information, see https://materialsproject.org/docs/calculations

Materials Data on AsS (SG:14) by Materials Project

DOE Office of Scientific and Technical Information (OSTI.GOV)

Kristin Persson

2016-02-04

Computed materials data using density functional theory calculations. These calculations determine the electronic structure of bulk materials by solving approximations to the Schrodinger equation. For more information, see https://materialsproject.org/docs/calculations

Materials Data on AsS (SG:1) by Materials Project

DOE Office of Scientific and Technical Information (OSTI.GOV)

Kristin Persson

2014-07-09

Computed materials data using density functional theory calculations. These calculations determine the electronic structure of bulk materials by solving approximations to the Schrodinger equation. For more information, see https://materialsproject.org/docs/calculations

Materials Data on AsS (SG:15) by Materials Project

DOE Office of Scientific and Technical Information (OSTI.GOV)

Kristin Persson

2014-07-09

Computed materials data using density functional theory calculations. These calculations determine the electronic structure of bulk materials by solving approximations to the Schrodinger equation. For more information, see https://materialsproject.org/docs/calculations

Materials Data on AsS (SG:14) by Materials Project

DOE Data Explorer

Kristin Persson

2014-07-09

Computed materials data using density functional theory calculations. These calculations determine the electronic structure of bulk materials by solving approximations to the Schrodinger equation. For more information, see https://materialsproject.org/docs/calculations

Materials Data on K (SG:63) by Materials Project

DOE Data Explorer

Kristin Persson

2016-02-11

Computed materials data using density functional theory calculations. These calculations determine the electronic structure of bulk materials by solving approximations to the Schrodinger equation. For more information, see https://materialsproject.org/docs/calculations

Materials Data on K (SG:221) by Materials Project

DOE Data Explorer

Kristin Persson

2016-05-19

Computed materials data using density functional theory calculations. These calculations determine the electronic structure of bulk materials by solving approximations to the Schrodinger equation. For more information, see https://materialsproject.org/docs/calculations

Materials Data on K (SG:64) by Materials Project

DOE Data Explorer

Kristin Persson

2016-02-05

Computed materials data using density functional theory calculations. These calculations determine the electronic structure of bulk materials by solving approximations to the Schrodinger equation. For more information, see https://materialsproject.org/docs/calculations

Materials Data on K (SG:229) by Materials Project

DOE Data Explorer

Kristin Persson

2016-02-10

Computed materials data using density functional theory calculations. These calculations determine the electronic structure of bulk materials by solving approximations to the Schrodinger equation. For more information, see https://materialsproject.org/docs/calculations

Materials Data on K (SG:225) by Materials Project

DOE Data Explorer

Kristin Persson

2014-11-02

Computed materials data using density functional theory calculations. These calculations determine the electronic structure of bulk materials by solving approximations to the Schrodinger equation. For more information, see https://materialsproject.org/docs/calculations

Materials Data on K (SG:194) by Materials Project

DOE Data Explorer

Kristin Persson

2016-02-05

Computed materials data using density functional theory calculations. These calculations determine the electronic structure of bulk materials by solving approximations to the Schrodinger equation. For more information, see https://materialsproject.org/docs/calculations

Materials Data on K (SG:15) by Materials Project

DOE Data Explorer

Kristin Persson

2016-02-05

Computed materials data using density functional theory calculations. These calculations determine the electronic structure of bulk materials by solving approximations to the Schrodinger equation. For more information, see https://materialsproject.org/docs/calculations

Materials Data on ScC (SG:216) by Materials Project

DOE Office of Scientific and Technical Information (OSTI.GOV)

Kristin Persson

2016-09-23

Computed materials data using density functional theory calculations. These calculations determine the electronic structure of bulk materials by solving approximations to the Schrodinger equation. For more information, see https://materialsproject.org/docs/calculations

Materials Data on ScGe (SG:216) by Materials Project

DOE Office of Scientific and Technical Information (OSTI.GOV)

Kristin Persson

2016-09-23

Computed materials data using density functional theory calculations. These calculations determine the electronic structure of bulk materials by solving approximations to the Schrodinger equation. For more information, see https://materialsproject.org/docs/calculations

Materials Data on ScSi (SG:216) by Materials Project

DOE Office of Scientific and Technical Information (OSTI.GOV)

Kristin Persson

2016-09-23

Computed materials data using density functional theory calculations. These calculations determine the electronic structure of bulk materials by solving approximations to the Schrodinger equation. For more information, see https://materialsproject.org/docs/calculations

Materials Data on ScSn (SG:216) by Materials Project

DOE Office of Scientific and Technical Information (OSTI.GOV)

Kristin Persson

2016-09-23

Computed materials data using density functional theory calculations. These calculations determine the electronic structure of bulk materials by solving approximations to the Schrodinger equation. For more information, see https://materialsproject.org/docs/calculations

Materials Data on Sb (SG:221) by Materials Project

DOE Data Explorer

Kristin Persson

2015-02-09

Computed materials data using density functional theory calculations. These calculations determine the electronic structure of bulk materials by solving approximations to the Schrodinger equation. For more information, see https://materialsproject.org/docs/calculations

Materials Data on S (SG:14) by Materials Project

DOE Data Explorer

Kristin Persson

2014-07-09

Computed materials data using density functional theory calculations. These calculations determine the electronic structure of bulk materials by solving approximations to the Schrodinger equation. For more information, see https://materialsproject.org/docs/calculations

Materials Data on S (SG:70) by Materials Project

DOE Data Explorer

Kristin Persson

2014-07-09

Computed materials data using density functional theory calculations. These calculations determine the electronic structure of bulk materials by solving approximations to the Schrodinger equation. For more information, see https://materialsproject.org/docs/calculations

Materials Data on S (SG:58) by Materials Project

DOE Data Explorer

Kristin Persson

2014-07-09

Computed materials data using density functional theory calculations. These calculations determine the electronic structure of bulk materials by solving approximations to the Schrodinger equation. For more information, see https://materialsproject.org/docs/calculations

Materials Data on S (SG:221) by Materials Project

DOE Data Explorer

Kristin Persson

2014-11-02

Computed materials data using density functional theory calculations. These calculations determine the electronic structure of bulk materials by solving approximations to the Schrodinger equation. For more information, see https://materialsproject.org/docs/calculations

Materials Data on S (SG:19) by Materials Project

DOE Data Explorer

Kristin Persson

2014-07-09

Computed materials data using density functional theory calculations. These calculations determine the electronic structure of bulk materials by solving approximations to the Schrodinger equation. For more information, see https://materialsproject.org/docs/calculations

Materials Data on S (SG:13) by Materials Project

DOE Data Explorer

Kristin Persson

2014-07-09

Computed materials data using density functional theory calculations. These calculations determine the electronic structure of bulk materials by solving approximations to the Schrodinger equation. For more information, see https://materialsproject.org/docs/calculations

Materials Data on S (SG:148) by Materials Project

DOE Data Explorer

Kristin Persson

2014-07-09

Computed materials data using density functional theory calculations. These calculations determine the electronic structure of bulk materials by solving approximations to the Schrodinger equation. For more information, see https://materialsproject.org/docs/calculations

Materials Data on S (SG:2) by Materials Project

DOE Data Explorer

Kristin Persson

2014-07-09

Computed materials data using density functional theory calculations. These calculations determine the electronic structure of bulk materials by solving approximations to the Schrodinger equation. For more information, see https://materialsproject.org/docs/calculations

Materials Data on S (SG:15) by Materials Project

DOE Data Explorer

Kristin Persson

2014-07-09

Computed materials data using density functional theory calculations. These calculations determine the electronic structure of bulk materials by solving approximations to the Schrodinger equation. For more information, see https://materialsproject.org/docs/calculations

Materials Data on S (SG:29) by Materials Project

DOE Data Explorer

Kristin Persson

2014-07-09

Computed materials data using density functional theory calculations. These calculations determine the electronic structure of bulk materials by solving approximations to the Schrodinger equation. For more information, see https://materialsproject.org/docs/calculations

Materials Data on S (SG:15) by Materials Project

DOE Data Explorer

Kristin Persson

2016-02-04

Computed materials data using density functional theory calculations. These calculations determine the electronic structure of bulk materials by solving approximations to the Schrodinger equation. For more information, see https://materialsproject.org/docs/calculations

Materials Data on S (SG:4) by Materials Project

DOE Data Explorer

Kristin Persson

2016-02-04

Computed materials data using density functional theory calculations. These calculations determine the electronic structure of bulk materials by solving approximations to the Schrodinger equation. For more information, see https://materialsproject.org/docs/calculations

Materials Data on S (SG:99) by Materials Project

DOE Data Explorer

Kristin Persson

2016-04-23

Computed materials data using density functional theory calculations. These calculations determine the electronic structure of bulk materials by solving approximations to the Schrodinger equation. For more information, see https://materialsproject.org/docs/calculations

Materials Data on S (SG:225) by Materials Project

DOE Data Explorer

Kristin Persson

2016-02-10

Computed materials data using density functional theory calculations. These calculations determine the electronic structure of bulk materials by solving approximations to the Schrodinger equation. For more information, see https://materialsproject.org/docs/calculations

Materials Data on S (SG:154) by Materials Project

DOE Data Explorer

Kristin Persson

2014-07-09

Computed materials data using density functional theory calculations. These calculations determine the electronic structure of bulk materials by solving approximations to the Schrodinger equation. For more information, see https://materialsproject.org/docs/calculations

Materials Data on S (SG:14) by Materials Project

DOE Data Explorer

Kristin Persson

2016-07-14

Computed materials data using density functional theory calculations. These calculations determine the electronic structure of bulk materials by solving approximations to the Schrodinger equation. For more information, see https://materialsproject.org/docs/calculations

Materials Data on S (SG:143) by Materials Project

DOE Data Explorer

Kristin Persson

2016-02-11

Computed materials data using density functional theory calculations. These calculations determine the electronic structure of bulk materials by solving approximations to the Schrodinger equation. For more information, see https://materialsproject.org/docs/calculations

Materials Data on S (SG:143) by Materials Project

DOE Data Explorer

Kristin Persson

2014-07-09

Computed materials data using density functional theory calculations. These calculations determine the electronic structure of bulk materials by solving approximations to the Schrodinger equation. For more information, see https://materialsproject.org/docs/calculations

Materials Data on S (SG:60) by Materials Project

DOE Data Explorer

Kristin Persson

2014-07-09

Computed materials data using density functional theory calculations. These calculations determine the electronic structure of bulk materials by solving approximations to the Schrodinger equation. For more information, see https://materialsproject.org/docs/calculations

Materials Data on HoSe (SG:225) by Materials Project

DOE Office of Scientific and Technical Information (OSTI.GOV)

Kristin Persson

Computed materials data using density functional theory calculations. These calculations determine the electronic structure of bulk materials by solving approximations to the Schrodinger equation. For more information, see https://materialsproject.org/docs/calculations

Materials Data on O2 (SG:69) by Materials Project

DOE Office of Scientific and Technical Information (OSTI.GOV)

Kristin Persson

2014-07-09

Computed materials data using density functional theory calculations. These calculations determine the electronic structure of bulk materials by solving approximations to the Schrodinger equation. For more information, see https://materialsproject.org/docs/calculations

Materials Data on O2 (SG:166) by Materials Project

DOE Office of Scientific and Technical Information (OSTI.GOV)

Kristin Persson

2014-07-09

Computed materials data using density functional theory calculations. These calculations determine the electronic structure of bulk materials by solving approximations to the Schrodinger equation. For more information, see https://materialsproject.org/docs/calculations

Materials Data on As (SG:166) by Materials Project

DOE Office of Scientific and Technical Information (OSTI.GOV)

Kristin Persson

2015-01-27

Computed materials data using density functional theory calculations. These calculations determine the electronic structure of bulk materials by solving approximations to the Schrodinger equation. For more information, see https://materialsproject.org/docs/calculations

Materials Data on N2 (SG:194) by Materials Project

DOE Office of Scientific and Technical Information (OSTI.GOV)

Kristin Persson

2014-11-02

Computed materials data using density functional theory calculations. These calculations determine the electronic structure of bulk materials by solving approximations to the Schrodinger equation. For more information, see https://materialsproject.org/docs/calculations

Materials Data on CdC (SG:216) by Materials Project

DOE Office of Scientific and Technical Information (OSTI.GOV)

Kristin Persson

2016-09-11

Computed materials data using density functional theory calculations. These calculations determine the electronic structure of bulk materials by solving approximations to the Schrodinger equation. For more information, see https://materialsproject.org/docs/calculations

Materials Data on CdC (SG:225) by Materials Project

DOE Data Explorer

Kristin Persson

2016-09-11

Computed materials data using density functional theory calculations. These calculations determine the electronic structure of bulk materials by solving approximations to the Schrodinger equation. For more information, see https://materialsproject.org/docs/calculations

Materials Data on CdIBr (SG:160) by Materials Project

DOE Office of Scientific and Technical Information (OSTI.GOV)

Kristin Persson

2017-05-05

Computed materials data using density functional theory calculations. These calculations determine the electronic structure of bulk materials by solving approximations to the Schrodinger equation. For more information, see https://materialsproject.org/docs/calculations

Materials Data on CSNOF5 (SG:2) by Materials Project

DOE Office of Scientific and Technical Information (OSTI.GOV)

Kristin Persson

2016-03-28

Computed materials data using density functional theory calculations. These calculations determine the electronic structure of bulk materials by solving approximations to the Schrodinger equation. For more information, see https://materialsproject.org/docs/calculations

Materials Data on CSNF5 (SG:62) by Materials Project

DOE Office of Scientific and Technical Information (OSTI.GOV)

Kristin Persson

2016-03-28

Computed materials data using density functional theory calculations. These calculations determine the electronic structure of bulk materials by solving approximations to the Schrodinger equation. For more information, see https://materialsproject.org/docs/calculations

Materials Data on YP (SG:225) by Materials Project

DOE Office of Scientific and Technical Information (OSTI.GOV)

Kristin Persson

Computed materials data using density functional theory calculations. These calculations determine the electronic structure of bulk materials by solving approximations to the Schrodinger equation. For more information, see https://materialsproject.org/docs/calculations

Materials Data on LaAs (SG:225) by Materials Project

DOE Office of Scientific and Technical Information (OSTI.GOV)

Kristin Persson

Computed materials data using density functional theory calculations. These calculations determine the electronic structure of bulk materials by solving approximations to the Schrodinger equation. For more information, see https://materialsproject.org/docs/calculations

Materials Data on YP (SG:221) by Materials Project

DOE Office of Scientific and Technical Information (OSTI.GOV)

Kristin Persson

Computed materials data using density functional theory calculations. These calculations determine the electronic structure of bulk materials by solving approximations to the Schrodinger equation. For more information, see https://materialsproject.org/docs/calculations

Materials Data on LaP (SG:225) by Materials Project

DOE Office of Scientific and Technical Information (OSTI.GOV)

Kristin Persson

Computed materials data using density functional theory calculations. These calculations determine the electronic structure of bulk materials by solving approximations to the Schrodinger equation. For more information, see https://materialsproject.org/docs/calculations

Materials Data on YAs (SG:221) by Materials Project

DOE Office of Scientific and Technical Information (OSTI.GOV)

Kristin Persson

Computed materials data using density functional theory calculations. These calculations determine the electronic structure of bulk materials by solving approximations to the Schrodinger equation. For more information, see https://materialsproject.org/docs/calculations

Materials Data on YAs (SG:225) by Materials Project

DOE Office of Scientific and Technical Information (OSTI.GOV)

Kristin Persson

Computed materials data using density functional theory calculations. These calculations determine the electronic structure of bulk materials by solving approximations to the Schrodinger equation. For more information, see https://materialsproject.org/docs/calculations

Materials Data on ZrRh (SG:51) by Materials Project

DOE Office of Scientific and Technical Information (OSTI.GOV)

Kristin Persson

Computed materials data using density functional theory calculations. These calculations determine the electronic structure of bulk materials by solving approximations to the Schrodinger equation. For more information, see https://materialsproject.org/docs/calculations

Materials Data on HfIr (SG:51) by Materials Project

DOE Office of Scientific and Technical Information (OSTI.GOV)

Kristin Persson

Computed materials data using density functional theory calculations. These calculations determine the electronic structure of bulk materials by solving approximations to the Schrodinger equation. For more information, see https://materialsproject.org/docs/calculations

Materials Data on VPt (SG:51) by Materials Project

DOE Office of Scientific and Technical Information (OSTI.GOV)

Kristin Persson

Computed materials data using density functional theory calculations. These calculations determine the electronic structure of bulk materials by solving approximations to the Schrodinger equation. For more information, see https://materialsproject.org/docs/calculations

Materials Data on TiMo (SG:74) by Materials Project

DOE Office of Scientific and Technical Information (OSTI.GOV)

Kristin Persson

2016-09-03

Computed materials data using density functional theory calculations. These calculations determine the electronic structure of bulk materials by solving approximations to the Schrodinger equation. For more information, see https://materialsproject.org/docs/calculations

Materials Data on ZrC (SG:216) by Materials Project

DOE Office of Scientific and Technical Information (OSTI.GOV)

Kristin Persson

2016-09-25

Computed materials data using density functional theory calculations. These calculations determine the electronic structure of bulk materials by solving approximations to the Schrodinger equation. For more information, see https://materialsproject.org/docs/calculations

Materials Data on ZrC (SG:225) by Materials Project

DOE Office of Scientific and Technical Information (OSTI.GOV)

Kristin Persson

2015-01-27

Computed materials data using density functional theory calculations. These calculations determine the electronic structure of bulk materials by solving approximations to the Schrodinger equation. For more information, see https://materialsproject.org/docs/calculations

Materials Data on ZrC (SG:194) by Materials Project

DOE Office of Scientific and Technical Information (OSTI.GOV)

Kristin Persson

2016-12-23

Computed materials data using density functional theory calculations. These calculations determine the electronic structure of bulk materials by solving approximations to the Schrodinger equation. For more information, see https://materialsproject.org/docs/calculations

Materials Data on ZrC (SG:221) by Materials Project

DOE Office of Scientific and Technical Information (OSTI.GOV)

Kristin Persson

2016-09-25

Computed materials data using density functional theory calculations. These calculations determine the electronic structure of bulk materials by solving approximations to the Schrodinger equation. For more information, see https://materialsproject.org/docs/calculations

Materials Data on V (SG:225) by Materials Project

DOE Data Explorer

Kristin Persson

2016-04-23

Computed materials data using density functional theory calculations. These calculations determine the electronic structure of bulk materials by solving approximations to the Schrodinger equation. For more information, see https://materialsproject.org/docs/calculations

Materials Data on V (SG:229) by Materials Project

DOE Data Explorer

Kristin Persson

2014-11-02

Computed materials data using density functional theory calculations. These calculations determine the electronic structure of bulk materials by solving approximations to the Schrodinger equation. For more information, see https://materialsproject.org/docs/calculations

Materials Data on ErSF (SG:129) by Materials Project

DOE Data Explorer

Kristin Persson

2014-11-02

Computed materials data using density functional theory calculations. These calculations determine the electronic structure of bulk materials by solving approximations to the Schrodinger equation. For more information, see https://materialsproject.org/docs/calculations

Materials Data on F (SG:64) by Materials Project

DOE Data Explorer

Kristin Persson

2014-07-09

Computed materials data using density functional theory calculations. These calculations determine the electronic structure of bulk materials by solving approximations to the Schrodinger equation. For more information, see https://materialsproject.org/docs/calculations

Materials Data on CuF (SG:216) by Materials Project

DOE Data Explorer

Kristin Persson

2014-11-02

Computed materials data using density functional theory calculations. These calculations determine the electronic structure of bulk materials by solving approximations to the Schrodinger equation. For more information, see https://materialsproject.org/docs/calculations

Materials Data on LiF (SG:225) by Materials Project

DOE Data Explorer

Kristin Persson

2014-11-02

Computed materials data using density functional theory calculations. These calculations determine the electronic structure of bulk materials by solving approximations to the Schrodinger equation. For more information, see https://materialsproject.org/docs/calculations

Materials Data on TbSF (SG:129) by Materials Project

DOE Data Explorer

Kristin Persson

2014-11-02

Computed materials data using density functional theory calculations. These calculations determine the electronic structure of bulk materials by solving approximations to the Schrodinger equation. For more information, see https://materialsproject.org/docs/calculations

Materials Data on YSF (SG:129) by Materials Project

DOE Data Explorer

Kristin Persson

2014-11-02

Computed materials data using density functional theory calculations. These calculations determine the electronic structure of bulk materials by solving approximations to the Schrodinger equation. For more information, see https://materialsproject.org/docs/calculations

Materials Data on CF4 (SG:15) by Materials Project

DOE Data Explorer

Kristin Persson

2014-11-02

Computed materials data using density functional theory calculations. These calculations determine the electronic structure of bulk materials by solving approximations to the Schrodinger equation. For more information, see https://materialsproject.org/docs/calculations

Materials Data on YOF (SG:129) by Materials Project

DOE Data Explorer

Kristin Persson

2014-11-02

Computed materials data using density functional theory calculations. These calculations determine the electronic structure of bulk materials by solving approximations to the Schrodinger equation. For more information, see https://materialsproject.org/docs/calculations

Materials Data on HoSF (SG:129) by Materials Project

DOE Data Explorer

Kristin Persson

2014-11-02

Computed materials data using density functional theory calculations. These calculations determine the electronic structure of bulk materials by solving approximations to the Schrodinger equation. For more information, see https://materialsproject.org/docs/calculations

Materials Data on RbF (SG:225) by Materials Project

DOE Data Explorer

Kristin Persson

2014-11-02

Computed materials data using density functional theory calculations. These calculations determine the electronic structure of bulk materials by solving approximations to the Schrodinger equation. For more information, see https://materialsproject.org/docs/calculations