Relevant bibliographies by topics / Computational calculation

Academic literature on the topic 'Computational calculation'

Author: Grafiati
Published: 10 December 2022
Last updated: 28 January 2023

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Journal articles on the topic "Computational calculation"

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Kelley, Jason, and Chad Higgins. "Computational efficiency for the surface renewal method." Atmospheric Measurement Techniques 11, no. 4 (April 16, 2018): 2151–58. http://dx.doi.org/10.5194/amt-11-2151-2018.

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Abstract. 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.
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Liu, Dingjin, Bo Li, and Guofeng Liu. "Calculation of Surface Offset Gathers Based on Reverse Time Migration and Its Parallel Computation with Multi-GPUs." Applied Sciences 11, no. 22 (November 12, 2021): 10687. http://dx.doi.org/10.3390/app112210687.

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As an important method for seismic data processing, reverse time migration (RTM) has high precision but involves high-intensity calculations. The calculation an RTM surface offset (shot–receiver distance) domain gathers provides intermediary data for an iterative calculation of migration and its velocity building. How to generate such data efficiently is of great significance to the industrial application of RTM. We propose a method for the calculation of surface offset gathers (SOGs) based on attribute migration, wherein, using migration calculations performed twice, the attribute profile of the surface offsets can be obtained, thus the image results can be sorted into offset gathers. Aiming at the problem of high-intensity computations required for RTM, we put forth a multi-graphic processing unit (GPU) calculative strategy, i.e., by distributing image computational domains to different GPUs for computation and by using the method of multi-stream calculations to conceal data transmission between GPUs. Ultimately, the computing original efficiency was higher relative to a single GPU, and more GPUs were used linearly. The test with a model showed that the attributive migration methods can correctly output SOGs, while the GPU parallel computation can effectively improve the computing efficiency. Therefore, it is of practical importance for this method to be expanded and applied in industries.
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Pyatkin, P. A., and E. G. Skibin. "ACCOUNT THE INFLUENCE OF DEFORMATIONS FROM PART-TIME WORK OF THE TERRITORY ON THE STRESS-STRAIN STATE OF BUILDING STRUCTURES." Construction and Geotechnics 12, no. 3 (December 15, 2021): 53–62. http://dx.doi.org/10.15593/2224-9826/2021.3.06.

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The paper considers the possibility of taking into account the deformations from the part-time work of the territory when calculating buildings in the LIRA-SAPR. The parameters of part-time work deformation have been considered and analysed. The calculation diagrams have been drawn up which take into account the additional deformations of the part-time work at the nodes at the base level of the calculation diagram in addition to the deformations of the ground settlement. Two fundamentally different computational schemes are considered - frame buildings on freestanding columnar foundations and buildings on strip or slab foundations. Calculation algorithms for these schemes for the LIRA-SAPR software package are compiled. The description of calculation schemes operation is given. Difficulties that arise when solving the task are analysed. The results of solving test tasks are given. Transformation of the computational scheme according to the developed algorithm is performed, and results of calculations for the convex and concave forms of undercutting are presented. The calculation results showed that the proposed model of calculating buildings taking into account part-time work.
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Maahury, Mirella Fonda. "MOLECULAR STRUCTURE AND ELECTRONIC PROPERTIES OF EUGENOL AND ITS ANALOGUES USING DFT." JURNAL KIMIA MULAWARMAN 19, no. 2 (May 31, 2022): 58. http://dx.doi.org/10.30872/jkm.v19i2.1123.

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Eugenol is the active molecule naturally found in clove oil. The calculations have been done for the eugenol and its derivatives computationally. This computational calculation aims to obtain a stable structure and electronic properties of eugenol, methyl eugenol, and acetyl eugenol. The computational calculation used DFT for geometry optimization in the gas phase using B3LYP functional and 6-31G(d) as the basis set. The optimized structure of eugenol and its derivatives is not planar. The presence of methoxy replacing hydroxy increases the bond length and decreases the bond angle and the dihedral. The electronic properties such as atomic charge and density of HOMO-LUMO show the difference between the three molecules.
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Braatz, R. P., P. M. Young, J. C. Doyle, and M. Morari. "Computational complexity of μ calculation." IEEE Transactions on Automatic Control 39, no. 5 (May 1994): 1000–1002. http://dx.doi.org/10.1109/9.284879.

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Ebeling, John C., Ian C. Bacon, Trent P. Bates, Scott D. Sommerfeldt, and Jonathan D. Blotter. "Improved efficiency of vibration-based sound power computation through multi-layered radiation resistance matrix symmetry." Journal of the Acoustical Society of America 151, no. 4 (April 2022): A228. http://dx.doi.org/10.1121/10.0011146.

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Calculating sound power using complex-valued surface velocities is becoming an established practice in structural acoustics with rising optimism about this method’s potential versatility compared to traditional pressure-based methods. One approach involves using a geometry-dependent acoustic radiation resistance matrix multiplied by a velocity vector to compute sound power for a given frequency range. At scale, the computational costs incurred through this calculation limits the application of this method. Given a discretized surface with constant spacing and using a well-informed average radiator area approximation, a multilayered Toeplitz symmetry exists in the radiation resistance matrix. This symmetry, its origins and necessary assumptions are explored. By exploiting the Toeplitz symmetry, computationally expensive mathematical operations that used to be performed on the entire radiation resistance matrix, can be performed on a single row of the matrix, and then expanded using the pattern that will be presented. This approach preserves accuracy and greatly accelerates the processing, as evidenced through experimental data. The approach resulted in a maximum of ∼1300% computation time reduction for single radius curved plate calculations and a ∼9,600% computation time reduction for cylindrical shell calculations. [Funding for this work was provided by the National Science Foundation (NSF).]
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Krejsa, Martin, and Juraj Kralik. "Probabilistic Computational Methods in Structural Failure Analysis." Journal of Multiscale Modelling 06, no. 03 (September 2015): 1550006. http://dx.doi.org/10.1142/s1756973715500067.

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Probabilistic methods are used in engineering where a computational model contains random variables. Each random variable in the probabilistic calculations contains uncertainties. Typical sources of uncertainties are properties of the material and production and/or assembly inaccuracies in the geometry or the environment where the structure should be located. The paper is focused on methods for the calculations of failure probabilities in structural failure and reliability analysis with special attention on newly developed probabilistic method: Direct Optimized Probabilistic Calculation (DOProC), which is highly efficient in terms of calculation time and the accuracy of the solution. The novelty of the proposed method lies in an optimized numerical integration that does not require any simulation technique. The algorithm has been implemented in mentioned software applications, and has been used several times in probabilistic tasks and probabilistic reliability assessments.
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Qin, Xinming, Honghui Shang, Lei Xu, Wei Hu, Jinlong Yang, Shigang Li, and Yunquan Zhang. "The static parallel distribution algorithms for hybrid density-functional calculations in HONPAS package." International Journal of High Performance Computing Applications 34, no. 2 (May 9, 2019): 159–68. http://dx.doi.org/10.1177/1094342019845046.

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Hybrid density-functional calculation is one of the most commonly adopted electronic structure theories in computational chemistry and materials science because of its balance between accuracy and computational cost. Recently, we have developed a novel scheme called NAO2GTO to achieve linear scaling (Order-N) calculations for hybrid density-functionals. In our scheme, the most time-consuming step is the calculation of the electron repulsion integrals (ERIs) part, so creating an even distribution of these ERIs in parallel implementation is an issue of particular importance. Here, we present two static scalable distributed algorithms for the ERIs computation. Firstly, the ERIs are distributed over ERIs shell pairs. Secondly, the ERIs are distributed over ERIs shell quartets. In both algorithms, the calculation of ERIs is independent of each other, so the communication time is minimized. We show our speedup results to demonstrate the performance of these static parallel distributed algorithms in the Hefei Order-N packages for ab initio simulations.
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Tokarev, Vyacheslav, and Nikolay Novitsky. "The method of adjustment of heat supply systems with the multistage temperature control at pumping stations." MATEC Web of Conferences 212 (2018): 02006. http://dx.doi.org/10.1051/matecconf/201821202006.

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The lowering of the temperature graph in the lower-level heat networks is often carried out by a mixture of coolant from the return pipeline at mixing pumping stations in order to maintain the set temperature of the mixed water. In this case, part of the heat carrier is not returned to the source of thermal energy, but it circulates in the circuits from the mixing station to the lower consumption nodes. The presence of such circulation flows leads to the absence of a stabilizing moment of the temperature field when it is calculated by traditional methods, as well as to the “looping” of the computational process and the impossibility of obtaining a solution. In work to overcome these problems, a new computational scheme for commissioning calculation is proposed, which is based on: (a) decomposing the calculation of the thermal-hydraulic regime into calculations of the hydraulic and temperature conditions; (b) using the conditional regulator of the ratio of the mixing station’s output costs in calculating the hydraulic regime; (c) fixing the temperature at the station’s output when calculating the temperature regime; (d) iterative calculation with correction of the setpoint of the ratio controller of the flow rate based on the calculation of the temperature regime.
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Platov, Alexander J., and Juri I. Platov. "Efficient computation of ship’s wave-making resistance using michell’s integral." Russian Journal of Water Transport, no. 73 (December 20, 2022): 206–15. http://dx.doi.org/10.37890/jwt.vi73.327.

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The aim of the present paper is to find efficient method of computation the wave-making resistance of a ship using mitchell’s integral. The computational schemes described in publications suggest the use of simple quadratures (trapezoidal and Simpson’s rule) with a fixed number of integration’s intervals. This approach assumes manual setup of the algorithm for calculating the wave-making resistance for each new ship and makes it difficult to estimate the error of the obtained results. It is shown that the use of these simple quadratures makes it possible to obtain reliable results, but at the cost of tens of billions of calculations of the ship's surface function. The applicability of more advanced universal quadratures for calculating the mitchell’s integral is investigated: adaptive Newton-Cotes rules, Gauss-Kronrod rules and Clenshaw-Curtis quadratures. As a result, it is established that the Clenshaw-Curtis quadrature provides a reliable and efficient calculation of the mitchell’s integral. The computational scheme using this quadrature allows you to build an automatic algorithm for calculating the ship's wave-making resistance by type ship method.
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Dissertations / Theses on the topic "Computational calculation"

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Da, Ronch Andrea. "On the calculation of dynamic derivatives using computational fluid dynamics." Thesis, University of Liverpool, 2012. http://livrepository.liverpool.ac.uk/5513/.

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In this thesis, the exploitation of computational fluid dynamics (CFD) methods for the flight dynamics of manoeuvring aircraft is investigated. It is demonstrated that CFD can now be used in a reasonably routine fashion to generate stability and control databases. Different strategies to create CFD-derived simulation models across the flight envelope are explored, ranging from combined low-fidelity/high-fidelity methods to reduced-order modelling. For the representation of the unsteady aerodynamic loads, a model based on aerodynamic derivatives is considered. Static contributions are obtained from steady-state CFD calculations in a routine manner. To more fully account for the aircraft motion, dynamic derivatives are used to update the steady-state predictions with additional contributions. These terms are extracted from small-amplitude oscillatory tests. The numerical simulation of the flow around a moving airframe for the prediction of dynamic derivatives is a computationally expensive task. Results presented are in good agreement with available experimental data for complex geometries. A generic fighter configuration and a transonic cruiser wind tunnel model are the test cases. In the presence of aerodynamic non-linearities, dynamic derivatives exhibit significant dependency on flow and motion parameters, which cannot be reconciled with the model formulation. An approach to evaluate the sensitivity of the non-linear flight simulation model to variations in dynamic derivatives is described. The use of reduced models, based on the manipulation of the full-order model to reduce the cost of calculations, is discussed for the fast prediction of dynamic derivatives. A linearized solution of the unsteady problem, with an attendant loss of generality, is inadequate for studies of flight dynamics because the aircraft may experience large excursions from the reference point. The harmonic balance technique, which approximates the flow solution in a Fourier series sense, retains a more general validity. The model truncation, resolving only a small subset of frequencies typically restricted to include one Fourier mode at the frequency at which dynamic derivatives are desired, provides accurate predictions over a range of two- and three-dimensional test cases. While retaining the high fidelity of the full-order model, the cost of calculations is a fraction of the cost for solving the original unsteady problem. An important consideration is the limitation of the conventional model based on aerodynamic derivatives when applied to conditions of practical interest (transonic speeds and high angles of attack). There is a definite need for models with more realism to be used in flight dynamics. To address this demand, various reduced models based on system-identification methods are investigated for a model case. A non-linear model based on aerodynamic derivatives, a multi-input discrete-time Volterra model, a surrogate-based recurrence-framework model, linear indicial functions and radial basis functions trained with neural networks are evaluated. For the flow conditions considered, predictions based on the conventional model are the least accurate. While requiring similar computational resources, improved predictions are achieved using the alternative models investigated. Furthermore, an approach for the automatic generation of aerodynamic tables using CFD is described. To efficiently reduce the number of high-fidelity (physics-based) analyses required, a kriging-based surrogate model is used. The framework is applied to a variety of test cases, and it is illustrated that the approach proposed can handle changes in aircraft geometry. The aerodynamic tables can also be used in real-time to fly the aircraft through the database. This is representative of the role played by CFD simulations and the potential impact that high-fidelity analyses might have to reduce overall costs and design cycle time.
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Brown, Kieron David. "Computational analysis of low speed axial flow rotors." Thesis, University of Bristol, 1998. http://ethos.bl.uk/OrderDetails.do?uin=uk.bl.ethos.389158.

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Tang, Xiao. "Computational investigation of 2D functional materials for nanoelectronics." Thesis, Queensland University of Technology, 2020. https://eprints.qut.edu.au/206075/1/Xiao_Tang_Thesis.pdf.

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This thesis investigated several new 2D functional materials and explored the feasibility for electronic applications. The first part of this thesis mainly focused on the prediction of new 2D materials that hold great promise for field effect transistors and spintronics. The second part systematically studied the possibilities of ferroelectric switching on magnetism tuning and gas sensing. The exploration of novel 2D materials and associated outstanding electronic/magnetic properties provided a deep understanding for the observed phenomena and paved the foundations for high-performance electronics.
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Almlöf, Martin. "Computational Methods for Calculation of Ligand-Receptor Binding Affinities Involving Protein and Nucleic Acid Complexes." Doctoral thesis, Uppsala University, Department of Cell and Molecular Biology, 2007. http://urn.kb.se/resolve?urn=urn:nbn:se:uu:diva-7421.

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The ability to accurately predict binding free energies from computer simulations is an invaluable resource in understanding biochemical processes and drug action. Several methods based on microscopic molecular dynamics simulations exist, and in this thesis the validation, application, and development of the linear interaction energy (LIE) method is presented.

For a test case of several hydrophobic ligands binding to P450cam it is found that the LIE parameters do not change when simulations are performed with three different force fields. The nonpolar contribution to binding of these ligands is best reproduced with a constant offset and a previously determined scaling of the van der Waals interactions.

A new methodology for prediction of binding free energies of protein-protein complexes is investigated and found to give excellent agreement with experimental results. In order to reproduce the nonpolar contribution to binding, a different scaling of the van der Waals interactions is neccesary (compared to small ligand binding) and found to be, in part, due to an electrostatic preorganization effect not present when binding small ligands.

A new treatment of the electrostatic contribution to binding is also proposed. In this new scheme, the chemical makeup of the ligand determines the scaling of the electrostatic ligand interaction energies. These scaling factors are calibrated using the electrostatic contribution to hydration free energies and proposed to be applicable to ligand binding.

The issue of codon-anticodon recognition on the ribosome is adressed using LIE. The calculated binding free energies are in excellent agreement with experimental results, and further predict that the Leu2 anticodon stem loop is about 10 times more stable than the Ser stem loop in complex with a ribosome loaded with the Phe UUU codon. The simulations also support the previously suggested roles of A1492, A1493, and G530 in the codon-anticodon recognition process.

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Almlöf, Martin. "Computational methods for calculation of Ligand-Receptor binding affinities involving protein and nucleic acid complexes /." Uppsala : Acta Universitatis Upsaliensis, 2007. http://urn.kb.se/resolve?urn=urn:nbn:se:uu:diva-7421.

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Fey, Natalie. "Molecular modelling of ferrocenes and arylphosphines." Thesis, Keele University, 2001. http://ethos.bl.uk/OrderDetails.do?uin=uk.bl.ethos.368982.

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Fosso-Tande, Jacob. "A Computational Chemistry Study of Spin Traps." Digital Commons @ East Tennessee State University, 2007. https://dc.etsu.edu/etd/2127.

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Many defects in physiological processes are due to free radical damage: reactive oxygen species, nitric oxide, and hydroxyl radicals have been implicated in the parthenogenesis of cancer, diabetes mellitus, and rheumatoid arthritis. We herein characterize the phenyl-N-ter-butyl nitrone (PBN) type spin traps in conjunction with the most studied dimethyl-1-pyrroline-N-oxide (DMPO) type spin traps using the hydroxyl radical. In this study, theoretical calculations are carried out on the two main types of spin traps (DMPO and PBN) at the density functional theory level (DFT). The energies of the optimized structures, hyperfine calculations in gaseous and aqueous phases of the spin traps and the hydroxyl radical adduct are calculated at the B3LYP correlation and at the 6-31G (d) and 6-311G (2df, p) basis sets respectively. The dielectric effect on the performance of the spin trap is determined using the polarized continuum model. Calculations show a localization of spin densities in both cases. However, DMPO spin traps are shown to be more stable and more interactive in aqueous environment.
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Tang, Cheng. "Computational exploration of two-dimensional materials with novel electronic, optical and magnetic properties." Thesis, Queensland University of Technology, 2021. https://eprints.qut.edu.au/212532/1/Cheng_Tang_Thesis.pdf.

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This project was a step forward in discovering new two-dimensional (2D) structures for electronic and spintronic applications. This work comprehensively investigates seven intriguing 2D structures with novel electronic, optical and magnetic properties on the basis of the global structural search and first-principles calculations. These findings not only highlight the promising materials platforms for advanced nanodevices but also provide the theoretical guides for designing multifunctional 2D materials.
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Parasuram, Priya Laity John H. "Homologous modeling and structure calculation of the MTF-1 zinc finger domain protein using NMR and computational techniques." Diss., UMK access, 2006.

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Thesis (M.S.)--School of Computing and Engineering. University of Missouri--Kansas City, 2006.
"A thesis in computer science." Typescript. Advisor: John H. Laity. Vita. Title from "catalog record" of the print edition Description based on contents viewed Nov. 1, 2007. Includes bibliographical references (leaves 81-88). Online version of the print edition.
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Castro, Aguilera Abril Carolina. "Computational study of nuclear magnetic shielding constants." Doctoral thesis, Universitat de Girona, 2017. http://hdl.handle.net/10803/565597.

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Nuclear Magnetic Resonance (NMR) spectroscopy is an indispensable structural tool in the modern analytical arsenal of chemists and structural biologists. The present thesis is a computational study of the NMR shift constants in a number of chemical systems of interest, using both static and dynamic approaches via Density Functional Theory, to predict, confirm the presence of transient species, and/or explain ambiguous signals in the NMR spectra. Special attention was put on cases where there are strong interactions between the solvent and the molecule studied. In addition, this thesis addresses other methodological issues that influence the quality of the calculated NMR chemical shifts such as the level of theory, the explicit inclusion of solvent molecules, the choice of the reference molecule, as well as the relativistic effects for heavy element compounds
L’espectroscòpia de Ressonància Magnètica Nuclear (RMN) és una eina indispensable en el modern arsenal de químics analítics i biòlegs estructurals.La present tesi és un estudi computacional dels desplaçaments químics de RMN en un nombre de compostos químics d’interès, usant aproximacions estàtiques i dinàmiques mitjançant la teoria del funcional de la densitat, la qual ajudarà a predir, a confirmar i/o a complementar dades obtingudes experimentalment. S’ha donat especial atenció en casos on existeixen fortes interaccions substrat-solvent. Addicionalment, aquesta tesi aborda altres problemes metodològics que afecten la qualitat dels desplaçaments químics teòrics com el nivell de teoria, la inclusió explícita de molècules de solvent, l’elecció de la molècula de referència, així com els efectes relativistes en compostos que contenen àtoms pesats
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Books on the topic "Computational calculation"

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Caughey, D. A. Multigrid calculation of three-dimensional turbomachinery flows. Ithaca, New York: Fluid Dynamics and Aerodynamics Program, Sibley School of Mechanical and Aerospace Engineering, Cornell University, 1989.

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Nonlinear computational structural mechanics: New approaches and non-incremental methods of calculation. New York: Springer, 1999.

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Spline functions: Computational methods. Philadelphia: Society for Industrial and Applied Mathematics, 2015.

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G, Habashi W., ed. Advances in computational transonics. Swansea, U.K: Pineridge Press, 1985.

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Computational statistical mechanics. Amsterdam: Elsevier, 1991.

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R, Liu G., Tan V. B. C, and Han X, eds. Computational methods. Dordrecht: Springer, 2006.

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Mavriplis, Dimitri J. Unstructured mesh algorithms for aerodynamic calculations. Hampton, Va: Institute for Computer Applications in Science and Engineering, 1992.

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Joint, ASME/SES Applied Mechanics and Engineering Sciences Conference (1988 Berkeley Calif ). Computational probabilistic methods. New York, N.Y. (345 E. 47th St., New York 10017): American Society of Mechanical Engineers, 1988.

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Institute Of Electrical and Electronics Engineers. IEEE computational science & engineering. Los Alamitos, CA: IEEE Computer Society, 1994.

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G, Cox M., Hammarling S. J, and Wilkinson J. H, eds. Reliable numerical computation. Oxford: Clarendon Press, 1990.

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Book chapters on the topic "Computational calculation"

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Onishi, Taku. "Atomic Orbital Calculation." In Quantum Computational Chemistry, 89–112. Singapore: Springer Singapore, 2017. http://dx.doi.org/10.1007/978-981-10-5933-9_7.

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Roh, Myung-Il, and Kyu-Yeul Lee. "Calculation of Freeboard." In Computational Ship Design, 105–33. Singapore: Springer Singapore, 2017. http://dx.doi.org/10.1007/978-981-10-4885-2_9.

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Glock, H. W., K. Rothemund, and U. van Rienen. "Coupled Calculation of Eigenmodes." In Computational Electromagnetics, 85–101. Berlin, Heidelberg: Springer Berlin Heidelberg, 2003. http://dx.doi.org/10.1007/978-3-642-55745-3_7.

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Fernández, Francisco M., and Julián Echave. "Nonadiabatic Calculation of Dipole Moments." In Computational Spectroscopy, 173–99. Weinheim, Germany: Wiley-VCH Verlag GmbH & Co. KGaA, 2010. http://dx.doi.org/10.1002/9783527633272.ch6.

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Henderson, Thomas C. "Coordinate Frames and Gradient Calculation." In Computational Sensor Networks, 1–17. Boston, MA: Springer US, 2009. http://dx.doi.org/10.1007/978-0-387-09643-8_4.

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Lent, Craig S. "Calculation of Transport Through Ballistic Quantum Structures." In Computational Electronics, 259–62. Boston, MA: Springer US, 1991. http://dx.doi.org/10.1007/978-1-4757-2124-9_53.

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Zhang, K. X., and J. N. Zhang. "Numerov Calculation of AlxGa1-xN/GaN Heterostructure." In Computational Mechanics, 307. Berlin, Heidelberg: Springer Berlin Heidelberg, 2007. http://dx.doi.org/10.1007/978-3-540-75999-7_107.

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Mafra, Luís, Sérgio Santos, Mariana Sardo, and Heather Frericks Schmidt. "Calculation of NMR Tensors." In Computational Pharmaceutical Solid State Chemistry, 287–329. Hoboken, NJ: John Wiley & Sons, Inc, 2016. http://dx.doi.org/10.1002/9781118700686.ch12.

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Onishi, Taku. "Molecular Orbital Calculation of Diatomic Molecule." In Quantum Computational Chemistry, 113–57. Singapore: Springer Singapore, 2017. http://dx.doi.org/10.1007/978-981-10-5933-9_8.

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Morokuma, K., U. Nagashima, S. Yamamoto, N. Koga, S. Obara, and S. Yabushita. "Chemical Calculation on Japanese Supercomputers." In Methods in Computational Chemistry, 147–65. Boston, MA: Springer US, 1990. http://dx.doi.org/10.1007/978-1-4615-7416-3_3.

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Conference papers on the topic "Computational calculation"

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Braatz, Richard D., Peter M. Young, John C. Doyle, and Manfred Morari. "Computational complexity of μ calculation." In 1993 American Control Conference. IEEE, 1993. http://dx.doi.org/10.23919/acc.1993.4793162.

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Veras, T. M. L. de, A. F. Ramos, R. J. G. B. de Queiroz, and A. G. de Oliveira. "Calculation of Fundamental Groups via Computational Paths." In Encontro de Teoria da Computação. Sociedade Brasileira de Computação - SBC, 2021. http://dx.doi.org/10.5753/etc.2021.16370.

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We address the question as to how to formalise the concept of computational paths (sequences of rewrites) as equalities between two terms of the same type. The intention is to demonstrate the use of a term rewriting system in performing computations with these computational paths, establishing equalities between equalities, and further higher equalities, in particular, in the calculation of fundamental groups of surfaces such as the circle, the torus and the real projective plane.
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Jankowski, Eric. "Computational challenges in nanoparticle partition function calculation." In the 1st Conference of the Extreme Science and Engineering Discovery Environment. New York, New York, USA: ACM Press, 2012. http://dx.doi.org/10.1145/2335755.2335822.

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Kaneko, Toshiaki. "Numerical calculation of one-loop integration." In 3rd Computational Particle Physics Workshop. Trieste, Italy: Sissa Medialab, 2011. http://dx.doi.org/10.22323/1.131.0010.

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Bühler, Simon, Douglas Wilcox, Joris P. Oosterhuis, and Theo H. Van der Meer. "Calculation of thermoacoustic functions with computational fluid dynamics." In ICA 2013 Montreal. ASA, 2013. http://dx.doi.org/10.1121/1.4799088.

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Isbasoiu, Eliza Consuela. "Services for Numerical Calculation." In 2009 International Conference on Computational Intelligence, Modelling and Simulation. IEEE, 2009. http://dx.doi.org/10.1109/cssim.2009.35.

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Vierendeels, Jan, Kris Riemslagh, Erik Dick, Jan Vierendeels, Kris Riemslagh, and Erik Dick. "Flow calculation in complex shaped moving domains." In 13th Computational Fluid Dynamics Conference. Reston, Virigina: American Institute of Aeronautics and Astronautics, 1997. http://dx.doi.org/10.2514/6.1997-2044.

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Shen, Ziang, Xinlei Chen, and Changqing Gu. "RCS Calculation of Dynamic Target." In 2018 International Applied Computational Electromagnetics Society Symposium - China (ACES). IEEE, 2018. http://dx.doi.org/10.23919/acess.2018.8669149.

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Yoon, Seokkwan. "Calculation of Supersonic Combustion Using Implicit Schemes." In 16th AIAA Computational Fluid Dynamics Conference. Reston, Virigina: American Institute of Aeronautics and Astronautics, 2003. http://dx.doi.org/10.2514/6.2003-3546.

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Weiss, Jonathan. "Calculation of reacting flowfields involving stiff chemical kinetics." In 14th Computational Fluid Dynamics Conference. Reston, Virigina: American Institute of Aeronautics and Astronautics, 1999. http://dx.doi.org/10.2514/6.1999-3369.

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Reports on the topic "Computational calculation"

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Koski, J. A., S. D. Wix, and J. K. Cole. Calculation of shipboard fire conditions for radioactive materials packages with the methods of computational fluid dynamics. Office of Scientific and Technical Information (OSTI), September 1997. http://dx.doi.org/10.2172/537283.

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Khrushch, Nila, Pavlo Hryhoruk, Tetiana Hovorushchenko, Sergii Lysenko, Liudmyla Prystupa, and Liudmyla Vahanova. Assessment of bank's financial security levels based on a comprehensive index using information technology. [б. в.], October 2020. http://dx.doi.org/10.31812/123456789/4474.

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The article considers the issues of assessing the level of financial security of the bank. An analysis of existing approaches to solving this problem. A scientific and methodological approach based on the application of comprehensive assessment technology is proposed. The computational algorithm is presented in the form of a four-stage procedure, which contains the identification of the initial data set, their normalization, calculation of the partial composite indexes, and a comprehensive index of financial security. Results have interpretation. Determining the levels of financial security and the limits of the relevant integrated indicator is based on the analysis of the configuration of objects in the two-scale space of partial composite indexes, which is based on the division of the set of initial indicators by content characteristics. The results of the grouping generally coincided with the results of the banks ranking according to the rating assessment of their stability, presented in official statistics. The article presents the practical implementation of the proposed computational procedure. To automate calculations and the possibility of scenario modeling, an electronic form of a spreadsheet was created with the help of form controls. The obtained results allowed us to identify the number of levels of financial security and their boundaries.
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Brown, Forrest B. Advanced Computational Methods for Monte Carlo Calculations. Office of Scientific and Technical Information (OSTI), January 2018. http://dx.doi.org/10.2172/1417155.

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Goldstein, Justin, Charles Hammock, Ralph Liu, Jacob Janz, Clyburn Cunningham, and Mitchell Rimerman. Offloading Calculations to Computational Storage Devices: Spark and HDFS. Office of Scientific and Technical Information (OSTI), August 2021. http://dx.doi.org/10.2172/1813800.

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Wissink, Andrew, Jude Dylan, Buvana Jayaraman, Beatrice Roget, Vinod Lakshminarayan, Jayanarayanan Sitaraman, Andrew Bauer, James Forsythe, Robert Trigg, and Nicholas Peters. New capabilities in CREATE™-AV Helios Version 11. Engineer Research and Development Center (U.S.), June 2021. http://dx.doi.org/10.21079/11681/40883.

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CREATE™-AV Helios is a high-fidelity coupled CFD/CSD infrastructure developed by the U.S. Dept. of Defense for aeromechanics predictions of rotorcraft. This paper discusses new capabilities added to Helios version 11.0. A new fast-running reduced order aerodynamics option called ROAM has been added to enable faster-turnaround analysis. ROAM is Cartesian-based, employing an actuator line model for the rotor and an immersed boundary model for the fuselage. No near-body grid generation is required and simulations are significantly faster through a combination of larger timesteps and reduced cost per step. ROAM calculations of the JVX tiltrotor configuration give a comparably accurate download prediction to traditional body-fitted calculations with Helios, at 50X less computational cost. The unsteady wake in ROAM is not as well resolved, but wake interactions may be a less critical issue for many design considerations. The second capability discussed is the addition of six-degree-of-freedom capability to model store separation. Helios calculations of a generic wing/store/pylon case with the new 6-DOF capability are found to match identically to calculations with CREATE™-AV Kestrel, a code which has been extensively validated for store separation calculations over the past decade.
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Haehnel, Robert, Scott Christensen, J. Whitlow, Andrew Bauer, Ari Meyer, Gautham Rangarajan, Yonghu Wenren, et al. A computational prototyping environment interface for DoD CREATE™-AV Helios simulations. Engineer Research and Development Center (U.S.), May 2021. http://dx.doi.org/10.21079/11681/40582.

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Computational Prototyping Environment (CPE) is a web-based portal designed to simplify running Department of Defense (DoD) modeling and simulation tools on the DoD Supercomputing Resource Center’s (DSRC) High Performance Computing (HPC) systems. The first of these tools to be deployed in the CPE is an application (app) to conduct parametric studies and view results using the CREATE-AV Helios CFD software. Initial capability includes hover (collective sweep) and forward flight (speed sweep) performance calculations. The CPE Helios app allows for job submission to a DSRC’s HPC system and for the viewing of results created by Helios, i.e., time series and volumetric data. Example data input and results viewing are presented. Planned future functionality is also outlined.
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Hinkins, R. L. Parallel computation of automatic differentiation applied to magnetic field calculations. Office of Scientific and Technical Information (OSTI), September 1994. http://dx.doi.org/10.2172/10107439.

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Pulay, Peter. Computationally Efficient Models for the Calculation of Structures and Properties of Materials. Fort Belvoir, VA: Defense Technical Information Center, March 1998. http://dx.doi.org/10.21236/ada343620.

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Mitchell, Scott A., Mohamed Salah Ebeida, Vicente J. Romero, Laura Painton Swiler, Ahmad A. Rushdi, and Ahmad Abdelkader. Efficient Probability of Failure Calculations for QMU using Computational Geometry LDRD 13-0144 Final Report. Office of Scientific and Technical Information (OSTI), September 2015. http://dx.doi.org/10.2172/1221522.

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Rittmann, P. D. Emergency Doses (ED) - Revision 3: A calculator code for environmental dose computations. Office of Scientific and Technical Information (OSTI), December 1990. http://dx.doi.org/10.2172/6040411.

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