Publications

Younge, A.J. (2021). CANOPIE-HPC Workshop Introduction - SC21 [Conference Presenation]. https://doi.org/10.2172/1897889

Rackers, J.A. (2021). Combining physics and AI for quantum-accurate simulations of biological molecules [Presentation]. https://www.osti.gov/biblio/1897359

Loe, J.A., Rajamanickam, S., & Rajamanickam, S. (2021). Mixed Precision in Trilinos [Conference Presenation]. https://doi.org/10.2172/1900352

Glusa, C. (2021). PyNucleus - A FEM code for nonlocal problems [Conference Presenation]. https://doi.org/10.2172/1900339

Mundt, M.R., Milewicz, R.M., & Milewicz, R.M. (2021). Working in Harmony: Towards Integrating RSEs into Multi-Disciplinary CSE Teams [Conference Paper]. https://www.osti.gov/biblio/1899261

Pawlowski, R. (2021). EMPIRE: A Performance Portable Plasma Simulation Code [Conference Presenation]. https://doi.org/10.2172/1900119

Littlewood, D.J. (2021). An Introduction to the Peridigm Code [Conference Presenation]. https://doi.org/10.2172/1900111

Parker, R., Nicholson, B.L., Siirola, J.D., Biegler, L., & Biegler, L. (2021). Diagnostic Tools for Dynamic Models of Chemical Process Systems in Pyomo.DAE [Conference Presenation]. https://doi.org/10.2172/1897361

Pawlowski, R. (2021). Trilinos Nonlinear Analysis Product Area Update [Conference Presenation]. https://doi.org/10.2172/1900095

Moore, N.S., Cyr, E.C., Siefert, C., & Siefert, C. (2021). Learning an Algebriac Multrigrid Interpolation Operator Using a Modified GraphNet Architecture. https://doi.org/10.2172/1859673

Rajamanickam, S. (2021). Can Scientific Software Development Use the Outsourcing Model Successfully [Conference Paper]. https://www.osti.gov/biblio/1899526

Rushdi, A. (2021). Multifidelity data fusion in convolutional encoder/decoder assembly networks for computational fluid dynamics [Conference Paper]. https://www.osti.gov/biblio/1897598

Crockatt, M.M., Shadid, J.N., Pawlowski, R., Conde, S., Mabuza, S., Bonilla, J., & Bonilla, J. (2021). Fluid Plasma Model Development in Drekar [Conference Presenation]. https://doi.org/10.2172/1899280

Yale, C.G., Lobser, D., Landahl, A.J., Clark, S.M., & Clark, S.M. (2021). Low-level Access and Collaborations: Case Studies from the Quantum Scientific Computing Open User Testbed (QSCOUT) [Conference Paper]. https://www.osti.gov/biblio/1899246

Owen, J.H.G., Campbell, Q.T., Santini, R., Ivie, J.A., Baczewski, A.D., Schmucker, S.W., Bussmann, E., Misra, S., Randall, J.N., & Randall, J.N. (2021). Al-alkyls as acceptor dopant precursors for atomic-scale devices. Journal of Physics Condensed Matter, 33(46). https://doi.org/10.1088/1361-648x/ac1ddf

Hentschel, T.W., Kononov, A., Baczewski, A.D., Cangi, A., Hansen, S.B., & Hansen, S.B. (2021). Effects of electron-ion collisions on stopping powers in warm dense matter [Conference Poster]. https://doi.org/10.2172/1897018

Chance, F.S. (2021). Lessons from dragonflies for neuromorphic computing [Presentation]. https://www.osti.gov/biblio/1898473

Plimpton, S.J. (2021). Thoughts on software for science [Presentation]. https://www.osti.gov/biblio/1900102

Rajamanickam, S. (2021). Portability in Trilinos [Presentation]. https://www.osti.gov/biblio/1895552

Young, K.C., Lobser, D., Magann, A.B., Blume-Kohout, R.J., Proctor, T.J., Rudinger, K.M., & Rudinger, K.M. (2021). Testbeds should enable development of new calibration routines [Conference Paper]. https://www.osti.gov/biblio/1899268

Smith, J.D., Galvan, E., & Galvan, E. (2021). CSRI Summer Proceedings 2021. https://doi.org/10.2172/1836402

Crossno, P.J. (2021). Visualizing Velocity Direction Using 3D Lookup Tables [Presentation]. https://www.osti.gov/biblio/1900109

Steiner, A.M., Siefert, C., Shipley, G.A., Redline, E., Dickens, S.M., Jaramillo, R., Chavez, T.P., Hutsel, B.T., Bachman, W.B., Peterson, K.J., Bell, K., Balogun, S., Losego, M., Sammeth, T., Kern, I., Harjes, C., Gilmore, M., Lehr, J., & Lehr, J. (2021). Investigating Volumetric Inclusions of Semiconductor Materials to Improve Flashover Resistance in Dielectrics [Conference Poster]. https://doi.org/10.2172/1899533

Kallaugher, J.M.G. (2021). A Quantum Advantage for a Natural Streaming Problem [Conference Proceeding]. https://doi.org/10.1109/FOCS52979.2021.00091

Nielsen, E., Rudinger, K.M., & Rudinger, K.M. (2021). PyGSTi: A toolkit for quantum characterization [Presentation]. https://www.osti.gov/biblio/1899678

Plimpton, S.J. (2021). MDI for code coupling, fftMPI, future plans [Presentation]. https://www.osti.gov/biblio/1895551

Rajamanickam, S., Heinlein, A., Thornquist, H., Yamazaki, I., & Yamazaki, I. (2021). Trilinos User Group MeetingSolvers Update [Conference Presenation]. https://doi.org/10.2172/1900353

Smith, J.D., Aimone, J.B., Severa, W., Lehoucq, R.B., & Lehoucq, R.B. (2021). Assessing a Neuromorphic Platform for use in Scientific Stochastic Sampling [Conference Presenation]. https://doi.org/10.2172/1899660

Lofstead, G.F., Glickman, M.R., & Glickman, M.R. (2021). The Opportunity and Challenge of Serverless Computing and Large Scale Computational Science [Conference Paper]. https://www.osti.gov/biblio/1899683

Jalving, J.H., Ghouse, J., Knueven, B., Martin, S., Cortez, N., Xian, G., Siirola, J.D., Miller, D., Dowling, A., & Dowling, A. (2021). Toward Future Energy Generation Systems: Multi-Scale Optimization with Market Interactions [Conference Presenation]. https://doi.org/10.2172/1899469

Devine, K. (2021). Trilinos Users Group Data Services Update [Presentation]. https://www.osti.gov/biblio/1900334

Rothganger, F. (2021). N2A: a language and software tool for large-scale modeling [Conference Poster]. https://doi.org/10.2172/1899507

Portone, T. (2021). Computing bulk permeabilities for Task F Reference Case [Presentation]. https://www.osti.gov/biblio/1899241

Adams, B.M., Bohnhoff, W.J., Dalbey, K.R., Ebeida, M.S., Eddy, J.P., Eldred, M.S., Hooper, R.W., Hough, P.D., Hu, K.T., Jakeman, J.D., Khalil, M., Maupin, K.A., Monschke, J.A., Ridgway, E.M., Rushdi, A.A., Seidl, D.T., Stephens, J.A., Swiler, L.P., Bachman, W.B., Winokur, J.G., & Winokur, J.G. (2021). Dakota, A Multilevel Parallel Object-Oriented Framework for Design Optimization, Parameter Estimation, Uncertainty Quantification, and Sensitivity Analysis (V.6.16 User's Manual). https://doi.org/10.2172/1868142

Kelley, B., Berger-Vergiat, L., & Berger-Vergiat, L. (2021). Trilinos Support on AMD and Intel GPUs [Presentation]. https://www.osti.gov/biblio/1900123

Heroux, M.A. (2021). HPC Software Platform Trends:The Evolution of Trilinos from 2001 to 2026 [Presentation]. https://www.osti.gov/biblio/1900327

Milewicz, R.M., Mundt, M.R., & Mundt, M.R. (2021). Building Bridges: Establishing a Dialogue Between Software Engineering Research and Computational Science [Conference Paper]. https://www.osti.gov/biblio/1899252

Krygier, M., Torczynski, J.R., Gallis, M.A., & Gallis, M.A. (2021). Exploring near-continuum turbulent compressible flow in the Taylor-Green vortex [Conference Presenation]. https://doi.org/10.2172/1897023

Smith, J.D., Lehoucq, R.B., Aimone, J.B., Severa, W., & Severa, W. (2021). Assessing a Neuromorphic Platform for use in Scientific Stochastic Sampling [Conference Paper]. https://www.osti.gov/biblio/1900346

Younge, A.J. (2021). Constructing Containers for Exascale Computing [Presentation]. https://www.osti.gov/biblio/1899250

Bachman, W.B., Eldred, M., McCann, S., Wang, Y., & Wang, Y. (2021). srMO-BO-3GP: A sequential regularized multi-objective Bayesian optimization for constrained design applications using an uncertain Pareto classifier. Journal of Mechanical Design, 144(3). https://doi.org/10.1115/1.4052445

Hill, A., Vineyard, C.M., & Vineyard, C.M. (2021). An introduction to neuromorphic computing and its potential impact for unattended ground sensors. https://doi.org/10.2172/1826263

Karamati, S., Young, J., Conte, T., Hemmert, K.S., Grant, R., Hughes, C., Vuduc, R., & Vuduc, R. (2021). Computational Offload with BlueField Smart NICs. https://doi.org/10.2172/1832297

Turner, E.M., Campbell, Q.T., Pizarro, J., Yang, H., Sapkota, K.R., Lu, P., Baczewski, A.D., Wang, G.T., Jones, K.S., & Jones, K.S. (2021). Controlled Formation of Stacked Si Quantum Dots in Vertical SiGe Nanowires. Nano Letters, 21(19), pp. 7905-7912. https://doi.org/10.1021/acs.nanolett.1c01670

D'Elia, M., Bochev, P., Perego, M., Trageser, J., Littlewood, D.J., & Littlewood, D.J. (2021). An optimization-based strategy for peridynamic-FEM coupling and for the prescription of nonlocal boundary conditions. https://doi.org/10.2172/1825041

Newman, E., Ruthotto, L., Hart, J.L., van Bloemen Waanders, B.G., & van Bloemen Waanders, B.G. (2021). Train Like a (Var)Pro: Efficient Training of Neural Networks with Variable Projection. SIAM Journal on Mathematics of Data Science, 3(4), pp. 1041-1066. https://doi.org/10.1137/20m1359511

Rodrigues, A., Hammond, S., Hemmert, K.S., Hughes, C., Kenny, J., Voskuilen, G.R., & Voskuilen, G.R. (2021). A-SST Initial Specification. https://doi.org/10.2172/1854754

Kelley, B., Rajamanickam, S., & Rajamanickam, S. (2021). Parallel, Portable Algorithms for Distance-2 Maximal Independent Set and Graph Coarsening [Conference Paper]. https://doi.org/10.1109/IPDPS53621.2022.00035

Niederhaus, J.H.J. (2021). Verification and validation for computational electromagnetics in the ALEGRA code [Presentation]. https://www.osti.gov/biblio/1894431

Campbell, Q.T., Baczewski, A.D., Butera, R., Misra, S., & Misra, S. (2021). Hole in one: Pathways for deterministic incorporation of a single acceptor in silicon [Conference Presenation]. https://doi.org/10.2172/1893605

Phipps, E.T., Johnson, N., Kolda, T.G., & Kolda, T.G. (2021). Streaming Generalized Canonical Polyadic Tensor Decompositions. https://doi.org/10.2172/1832304

Robbins, J., Valentin, M.A., Alberdi, R., Clark, B.W., Jared, B.H., Jensen, S.C., Johnson, K.L., Viertel, R., & Viertel, R. (2021). Optimization-based Design for Manufacturing. https://doi.org/10.2172/1828110

Sockwell, K.C., Kuberry, P., Tucker, J.D., Bochev, P., & Bochev, P. (2021). Automated Discovery of DOminaNt physics Informed Surrogates (ADDONIS) Framework [Presentation]. https://www.osti.gov/biblio/1894021

Haskins, K., Bridges, ., Ferreira, K., Levy, S.L.N., & Levy, S.L.N. (2021). A Benchmark to Understand Communication Performance in Hybrid MPI and GPU Applications [Conference Paper]. https://www.osti.gov/biblio/1899492

Ulmer, C.D., Curry, M.L., Maltzahn, C., Liu, J., & Liu, J. (2021). Leveraging SmartNICs in Data Management Tasks for High-Performance Computing [Presentation]. https://www.osti.gov/biblio/1891237

Trott, C.R. (2021). The Path to Memory-Centric Computing in ISO C++ [Conference Presenation]. https://doi.org/10.2172/1895009

Chance, F.S. (2021). Lessons from a dragonfly?s brain for neuromorphic computing [Presentation]. https://www.osti.gov/biblio/1894019

Thompson, A.P. (2021). FusMatML End-of-Year Review Summary [Presentation]. https://www.osti.gov/biblio/1897015

Haskins, K., Bridges, P., Ferreira, K., Levy, S.L.N., & Levy, S.L.N. (2021). A Benchmark to Understand Communication Performance in Hybrid MPI and GPU Applications [Conference Paper]. https://www.osti.gov/biblio/1899493

Anderson, E.M., de Campbell, A., Ivie, J.A., Schmucker, S.W., Lu, P., Gao, X., Tracy, L.A., Arghavani, R., Bussmann, E., Baczewski, A.D., Lu, T., Katzenmeyer, A.M., Scrymgeour, D., Misra, S., & Misra, S. (2021). Development of low thermal budget Si epitaxy and high-k/ metal gate stack for atomically precise electronic devices [Conference Presenation]. https://doi.org/10.2172/1894018

Robbins, J., Valentin, M.A., & Valentin, M.A. (2021). Algorithms Developed and Implemented in the Plato Software for Optimization-based Design for Manufacturing. https://doi.org/10.2172/1854747

Kallaugher, J.M.G., Kapralov, M., Price, E., & Price, E. (2021). Simulating Random Walks in Random Streams [Conference Proceeding]. https://doi.org/10.1137/1.9781611977073.120

Eldred, M., Geraci, G., Gorodetsky, A.A., Jakeman, J.D., Portone, T., Wildey, T., Rushdi, A., Seidl, D.T., & Seidl, D.T. (2021). The Dakota Project: Connecting the Pipeline from Uncertainty Quantification R&D to Mission Impact [Presentation]. https://www.osti.gov/biblio/1891078

Chance, F.S., Little, C.Q., McKenzie, M., Dellana, R., Small, D., Gayle, T., Novick, D., & Novick, D. (2021). Biologically Inspired Interception on an Unmanned System. https://doi.org/10.2172/1827493

Trask, N.A. (2021). Structure preserving machine learning for data-driven multiscale/multiphysics modeling [Presentation]. https://www.osti.gov/biblio/1891077

Frank, M.P. (2021). The Reversible Computing Future [Presentation]. https://www.osti.gov/biblio/1897014

Silling, S.A. (2021). Origins and uses of nonlocality in continuum mechanics [Presentation]. https://www.osti.gov/biblio/1891082

Plimpton, S.J. (2021). Input scripts and styles [Conference Presenation]. https://doi.org/10.2172/1890907

Plimpton, S.J. (2021). Additional features and more info [Conference Presenation]. https://doi.org/10.2172/1890892

Blume-Kohout, R.J. (2021). Gate set tomography in practice and principle [Presentation]. https://www.osti.gov/biblio/1895015

Geraci, G., Olson, A.J., & Olson, A.J. (2021). Impact of Sampling Strategies in the Polynomial Chaos Surrogate Construction for Monte Carlo Transport Applications [Conference Presenation]. https://doi.org/10.2172/1890607

Milewicz, R.M., Mundt, M.R., & Mundt, M.R. (2021). An Exploration of the Mentorship Needs of Research Software Engineers [Conference Paper]. https://www.osti.gov/biblio/1890898

Milewicz, R.M. (2021). Building and Sustaining an RSE Department at Sandia National Laboratories [Conference Presenation]. https://doi.org/10.2172/1891965

Nicholson, B.L., Parker, R., Biegler, L., & Biegler, L. (2021). Dynamic Modeling and Optimization [Presentation]. https://www.osti.gov/biblio/1894995

Siefert, C., Smith, T.A., Ridgway, E.M., & Ridgway, E.M. (2021). Evaluation of Programming Language-Aware Diffs for Improving Developer Productivity. https://doi.org/10.2172/1832300

Frank, M.P. (2021). Reversible Computing -- The Long-Term Future of General Digital Computing [Conference Presenation]. https://doi.org/10.2172/1895005

Ruzic, B., Young, K.C., Metodi, T.S., & Metodi, T.S. (2021). Characterization and Optimization of Building Blocks for Specialized Computing Platforms. https://doi.org/10.2172/1828281

Bolintineanu, D.S., Lechman, J.B., Bufford, D.C., Clemmer, J.T., Cooper, M., Erikson, W.W., Silling, S.A., Oliver, M.S., Chavez, A.A., Schmalbach, K., Mara, N.A., & Mara, N.A. (2021). Enabling Particulate Materials Processing Science for High-Consequence, Small-Lot Precision Manufacturing. https://doi.org/10.2172/1832288

McCrary, T.M., Devine, K., Younge, A.J., & Younge, A.J. (2021). Integrating PGAS and MPI-based Graph Analysis. https://doi.org/10.2172/1832085

Lofstead, G.F., Olaya, P., Younge, A.J., Taufer, M., & Taufer, M. (2021). Fine-Grained Containerization for Data Authentication, Security, and Portable Workflows [Conference Paper]. https://www.osti.gov/biblio/1892445

Voskuilen, G.R., Rodrigues, A., Hughes, C., Hemmert, K.S., Hammond, S., & Hammond, S. (2021). Towards an Extensible Framework for Accelerated System Simulation [Conference Poster]. https://doi.org/10.2172/1890392

Berry, J., Ganti, A., Goss, K., Mayer, C.D., Onunkwo, U., Phillips, C.A., Saia, J., Shead, T.M., & Shead, T.M. (2021). Adapting Secure MultiParty Computation to Support Machine Learning in Radio Frequency Sensor Networks. https://doi.org/10.2172/1842271

Morrison, B. (2021). Logical Majorana Fermions [Presentation]. https://www.osti.gov/biblio/1894015

Robbins, J. (2021). Topology Optimization with a Manufacturability Objective. https://doi.org/10.2172/1825357

Najm, H.N., Sargsyan, K., Kim, K., Goldsmith, C.F., West, R.H., Bylaska, E.J., Bross, D.H., Ruscic, B., Safta, C., Zador, J., Blais, C., Blondal, K., Diaz-Ibarra, O.H., Hermes, E., Mazeau, E., & Mazeau, E. (2021). Exascale Catalytic Chemistry (ECC) [Conference Poster]. https://doi.org/10.2172/1890393

Plimpton, S.J. (2021). Welcome to the LAMMPS Tutorial [Conference Presenation]. https://doi.org/10.2172/1890897

Goldberg, N.N., Demsky, S., Youssef, A.A., Carter, S., Fowler, D.M., Jackson, N., Kuether, R.J., Steyer, A., & Steyer, A. (2021). Experimental and Computational Investigation of Nonlinear Dynamics of a Simplified Bearing-and-Shaft Assembly [Conference Paper]. https://www.osti.gov/biblio/1892458

Younge, A.J. (2021). Portability and Reproducibility Considerations with Containers [Conference Presenation]. https://doi.org/10.2172/1892149

Xiao, T.P., Bennett, C., Feinberg, B., Marinella, M., Agarwal, S., & Agarwal, S. (2021). CrossSim: GPU-Accelerated Simulation of Analog Neural Networks [Conference Presenation]. https://doi.org/10.2172/1890592

Severa, W. (2021). AI Ecosystem for the Edge [Conference Presenation]. https://doi.org/10.2172/1892144

Ohm, P. (2021). HPC, scientific computing, and multigrid [Presentation]. https://www.osti.gov/biblio/1891080

Ibanez-Granados, D.A. (2021). Lessons Learned in Performance and Portability [Presentation]. https://www.osti.gov/biblio/1890610

Alberdi, R., Robbins, J., Walsh, T., Dingreville, R.P.M., & Dingreville, R.P.M. (2021). Exploring wave propagation in heterogeneous metastructures using the relaxed micromorphic model. Journal of the Mechanics and Physics of Solids, 155. https://doi.org/10.1016/j.jmps.2021.104540

Oldfield, R., Kramer, S., Rushdi, A., Bachman, W.B., Emery, J., Kuberry, P., Ray, J., Ackerman, S., Cyr, E.C., Saavedra, G., Hughes, C., Cardwell, S.G., Smith, J.D., & Smith, J.D. (2021). The ASC Advanced Machine Learning Initiative at Sandia National Laboratories: FY21 Accomplishments and FY22 Plans [Presentation]. https://www.osti.gov/biblio/1895016

Rajamanickam, S. (2021). Enabling Science Simulations with Scalable Computational Frameworks for Scientific Computing [Presentation]. https://www.osti.gov/biblio/1894020

Adcock, C., Ananthan, S., Berger-Vergiat, L., Brazell, M., Brunhart-Lupo, N., Hu, J.J., Knaus, R.C., Melvin, J., Moser, B., Mullowney, P., Rood, J., Sharma, A., Thomas, S., Vijayakumar, G., Williams, A.B., Wilson, R., Yamazaki, I., Sprague, M., & Sprague, M. (2021). FY2021 Q4: Demonstrate moving-grid multi-turbine simulations primarily run on GPUs and propose improvements for successful KPP-2 [Slides]. https://doi.org/10.2172/1855023

Adcock, C., Ananthan, S., Berget-Vergiat, L., Brazell, M., Brunhart-Lupo, N., Hu, J.J., Knaus, R.C., Melvin, J., Moser, B., Mullowney, P., Rood, J., Sharma, A., Thomas, S., Vijayakumar, G., Williams, A.B., Wilson, R., Yamazaki, I., Sprague, M., & Sprague, M. (2021). Demonstrate moving-grid multi-turbine simulations primarily run on GPUs and propose improvements for successful KPP-2. https://doi.org/10.2172/1855025

Gao, X., Mendez Granado, J.P., Lu, T., Anderson, E.M., de Campbell, A., Ivie, J.A., Schmucker, S.W., Grine, A., Lu, P., Tracy, L.A., Arghavani, R., Misra, S., & Misra, S. (2021). Modeling and Assessment of Atomic Precision Advanced Manufacturing (APAM) Enabled Vertical Tunneling Field Effect Transistor [Conference Presenation]. International Conference on Simulation of Semiconductor Processes and Devices, SISPAD. https://doi.org/10.2172/1867273

Mendez Granado, J.P., Gao, X., Mamaluy, D., Misra, S., & Misra, S. (2021). Quantum Transport Simulations for Si:P δ-layer Tunnel Junctions [Conference Presenation]. International Conference on Simulation of Semiconductor Processes and Devices, SISPAD. https://doi.org/10.1109/sispad54002.2021.9592565

Littlewood, D.J., Wood, M.A., Montes de Zapiain, D., Rajamanickam, S., Trask, N.A., & Trask, N.A. (2021). Sandia / IBM Discussion on Machine Learning for Materials Applications [Slides]. https://doi.org/10.2172/1828106