Publications

Harbrecht, H., Jakeman, J.D., Zaspel, P., & Zaspel, P. (2021). Cholesky-based experimental design for gaussian process and kernel-based emulation and calibration. Communications in Computational Physics, 29(4), pp. 1152-1185. https://doi.org/10.4208/cicp.OA-2020-0060

Hart, J.L. (2021). Enabling and interpreting hyper-differential sensitivity analysis for Bayesian inverse problems [Presentation]. https://www.osti.gov/biblio/1865768

Taylor, M.A. (2021). Cloud-resolving Climate Modeling of the Earth?s Water Cycle [Conference Poster]. https://doi.org/10.2172/1862778

Loe, J.A., Boman, E.G., & Boman, E.G. (2021). Polynomial Preconditioning in Trilinos [Conference Presenation]. https://doi.org/10.2172/1863700

Russo, A., Kirby, W.M., Rudinger, K.M., Baczewski, A.D., Kimmel, S., & Kimmel, S. (2021). Consistency testing for robust phase estimation. Physical Review A, 103(4). https://doi.org/10.1103/physreva.103.042609

Wong, C., Kolasinski, R., Whaley, J.A., Cusentino, M.A., Wood, M.A., Wirth, B., Thompson, A.P., & Thompson, A.P. (2021). Nitrogen effects on hydrogen adsorption at tungsten surfaces [Conference Poster]. https://doi.org/10.2172/1866560

Poliakoff, D., Powell, A.J., Madsen, J., Trott, C.R., & Trott, C.R. (2021). Kokkos Tools Update [Conference Presenation]. https://doi.org/10.2172/1863874

Bolstad, M., Scott, W., & Scott, W. (2021). Sandia Site Report [Conference Presenation]. https://doi.org/10.2172/1866047

Gentile, A.C., Brandt, J.M., Cook, J., Hammond, S., Poliakoff, D., Schwaller, B., Surjadidjaja, V., Tucker, T.O., & Tucker, T.O. (2021). Enabling Application and System Data Fusion [Conference Presenation]. https://doi.org/10.2172/1863505

Devine, K. (2021). A Career of Load Balancing [Presentation]. https://www.osti.gov/biblio/1883528

Ibanez-Granados, D.A. (2021). A Modern GPU-efficient Vectorized Implementation of ALEGRA Multi-Fluid Hydro [Conference Presenation]. https://doi.org/10.2172/1865251

Boman, E.G., Devine, K., Rajamanickam, S., Acer, S., Bogle, I., Slota, G., Madduri, K., Gilbert, M., & Gilbert, M. (2021). ExaGraph: Partitioning and Coloring [Presentation]. https://www.osti.gov/biblio/1882034

Willenbring, J.M. (2021). Team of Teams - E4S: Who's on your Team? [Presentation]. https://www.osti.gov/biblio/1862178

Moreland, K. (2021). VTK-m Update 2021 [Presentation]. https://www.osti.gov/biblio/1863504

Yamazaki, I. (2021). Solvers and Kernels for Exascale (SAKE) project: Exascle Trilinos Solvers project [Conference Presenation]. https://doi.org/10.2172/1863511

Safta, C., Diaz-Ibarra, O.H., Najm, H.N., Kim, K., & Kim, K. (2021). TChem - An Open Source Computational Chemistry Software Library for Heterogenous Computing Platforms [Conference Paper]. https://www.osti.gov/biblio/1862775

Loe, J.A. (2021). Incorporating Multiple Compute Precisions into the GMRES Linear Solver [Presentation]. https://www.osti.gov/biblio/1866721

Younge, A.J. (2021). Supercontainers and E4S [Conference Presenation]. https://doi.org/10.2172/1863701

Granzow, B.N., Bond, S.D., Martin, M.R., Hamlin, N.D., Stagg, A.K., Voth, T.E., & Voth, T.E. (2021). FLEXO: Development of a Portably Performant AMR Code for XHMD [Conference Presenation]. https://doi.org/10.2172/1863704

Sprague, M., Ananthan, S., Binyahib, R., Brazell, M., de Frahan, M.H., King, R.A., Mullowney, P., Rood, J., Sharma, A., Thomas, S.A., Vijayakumar, G., Crozier, P., Berger-Vergiat, L., Cheung, L.C., Dement, D.C., Develder, N., Glaze, D., Hu, J.J., Knaus, R.C., … Sitaraman, J. (2021). ExaWind: Exascale Predictive Wind Plant Flow Physics Modeling [Conference Poster]. https://doi.org/10.2172/1863503

Younge, A.J., Agelastos, A.M., Lawson, G., Bachman, W.B., & Bachman, W.B. (2021). Containers at Sandia [Conference Presenation]. https://doi.org/10.2172/1863696

Boman, E.G., Bielich, D.R.W., Loe, J.A., Yamazaki, I., & Yamazaki, I. (2021). PEEKS Overview [Presentation]. https://www.osti.gov/biblio/1863514

Rutkowski, J., Gastelum, Z.N., Shead, T.M., Rushdi, A., Bolles, J., Mattes, A., & Mattes, A. (2021). Safeguards-Informed Hybrid Imagery Dataset [Poster] [Conference Poster]. https://doi.org/10.2172/1884463

Cusentino, M.A., Wood, M.A., Wong, C., Kolasinski, R., Wirth, B., Thompson, A.P., & Thompson, A.P. (2021). Molecular Dynamics Simulations of Hydrogen and Nitrogen on Tungsten Surfaces [Conference Poster]. https://doi.org/10.2172/1866199

Brickson, M.I. (2021). Computational studies of quantum information in semiconductor devices [Presentation]. https://www.osti.gov/biblio/1866052

Edwards, A.H., Pineda, A.C., van Ginhoven, R.M., Schultz, P.A., Dobzynski, R.M., & Dobzynski, R.M. (2021). Predictions for Yellow Luminescence In Cubic Gallium Nitride Under Pressure [Conference Presenation]. https://doi.org/10.2172/1862180

Crockatt, M.M., Christlieb, A.J., Hauck, C.D., Garrett, C.K., & Garrett, C.K. (2021). Hybrid Methods for Radiation Transport Using Integral Deferred Correction [Presentation]. https://www.osti.gov/biblio/1877811

Willenbring, J.M. (2021). Software Development Kits [Presentation]. https://www.osti.gov/biblio/1877841

Raybourn, E.M., Moulton, J.D., Rogers, D.M., Sims, B., Willenbring, J.M., Gonsiorowski, E., Milewicz, R.M., Watson, G., & Watson, G. (2021). ECP Virtual Organization: A Team of Teams? [Presentation]. https://www.osti.gov/biblio/1863712

Conde, S. (2021). On stable high order methods in CG for problems in plasma physics [Presentation]. https://www.osti.gov/biblio/1864491

Maupin, K.A., Tan, J., Shao, S., Faghihi, D., & Faghihi, D. (2021). A BAYESIAN MACHINE LEARNING FRAMEWORK FOR SELECTION OF THE STRAIN GRADIENT PLASTICITY MULTISCALE MODEL [Conference Paper]. https://www.osti.gov/biblio/1865574

Parks, M.L. (2021). Computational Aspects of Nonlocal Models [Presentation]. https://www.osti.gov/biblio/1883536

Baczewski, A.D. (2021). State preparation for robust phase estimation in molecular systems [Conference Presenation]. https://doi.org/10.2172/1863183

Raybourn, E.M., Gonsiorowski, E., Milewicz, R.M., Rogers, D., Sims, B., Watson, G., Willenbring, J.M., & Willenbring, J.M. (2021). Hands-on Tutorial with PSIP Progress Tracking Cards: A Lightweight Method for Improving Software Practices [Presentation]. https://www.osti.gov/biblio/1863524

Hammond, S., Curry, M., Davis, K., Dang, V., Guba, O., Hoekstra, R.J., Bachman, W.B., Bachman, W.B., Poliakoff, D., Rajamanickam, S., Trott, C.R., Younge, A.J., & Younge, A.J. (2021). Fugaku and A64FX Update - April 2021 [Presentation]. https://www.osti.gov/biblio/1882368

Morales, N.M., Teranishi, K., Nicolae, B., Trott, C.R., Capello, F., & Capello, F. (2021). Kokkos Resilience [Conference Presenation]. https://doi.org/10.2172/1889587

Moore, S.G. (2021). LAMMPS SNAP Potential [Presentation]. https://www.osti.gov/biblio/1865576

Das, B., Behzadinasab, M., Trask, N.A., Foster, J., & Foster, J. (2021). ASCeND: ASymptotically Compatible Strong Form Foundations for Nonlocal Discretization [Conference Poster]. https://doi.org/10.2172/1862184

Younge, A.J. (2021). Container Support at DOE Compute Facilities 2021 [Presentation]. https://www.osti.gov/biblio/1863715

Willenbring, J.M. (2021). Summary [Presentation]. https://www.osti.gov/biblio/1877839

Willenbring, J.M. (2021). Continuous Integration [Presentation]. https://www.osti.gov/biblio/1863497

Poliakoff, D., Powell, A.J., Madsen, C., Ridgway, E.M., Lebrun-Grandie, D., Rajamanickam, S., Trott, C.R., & Trott, C.R. (2021). Kokkos Tools and Performance Tracking [Conference Poster]. https://doi.org/10.2172/1862779

Rajamanickam, S., Berger-Vergiat, L., Boman, E.G., Yamazaki, I., & Yamazaki, I. (2021). Sake: Solvers and Kernels for Exascale [Conference Presenation]. https://doi.org/10.2172/1863702

Olivier, S.L. (2021). Future Challenges for Low-Level System Software: One Perspective [Presentation]. https://www.osti.gov/biblio/1862770

Trott, C.R., Lebrun-Grandie, D., Gayatri, R., Ciesko, J., & Ciesko, J. (2021). Kokkos EcoSystem Update [Conference Presenation]. https://doi.org/10.2172/1877840

Chance, F.S. (2021). Not all computer bugs are bad: Looking to insects for neural-inspired computing [Presentation]. https://www.osti.gov/biblio/1866336

Swiler, L.P. (2021). Statistical Methods used in the Born Qualified LDRD Project [Presentation]. https://www.osti.gov/biblio/1863692

Mendez Granado, J.P., Mamaluy, D., Gao, X., Misra, S., & Misra, S. (2021). Quantum Transport Framework for Highly Conductive delta-layer Systems [Conference Presenation]. https://doi.org/10.2172/1866559

Moore, S.G. (2021). LAMMPS Tutorial [Presentation]. https://www.osti.gov/biblio/1866040

Rajamanickam, S., Berger-Vergiat, L., Acer, S., Dang, V., Ellingwood, N.D., Harvey, E.C., Kelley, B., Wilke, J., & Wilke, J. (2021). Kokkos Kernels: FY20 update [Conference Presenation]. https://doi.org/10.2172/1884233

Mariner, P.E., Brooks, D.M., Portone, T., & Portone, T. (2021). Repository Performance Metrics and Other Quantities of Interest [Presentation]. https://www.osti.gov/biblio/1866339

Frederick, E., Campbell, Q.T., Benavidez, A., Kolesnichenko, I.V., Pena, L.F., Anderson, E.M., Wheeler, D.R., Misra, S., & Misra, S. (2021). Solvothermal Chemistry to ?Ultradope? Si(100) [Conference Presenation]. https://doi.org/10.2172/1877798

Moore, S.G., Thompson, A.P., & Thompson, A.P. (2021). Large-Scale Atomistic Simulations [Slides]. https://doi.org/10.2172/1773391

Nieves, P., Tranchida, J., Arapan, S., Legut, D., & Legut, D. (2021). Spin-lattice model for cubic crystals. Physical Review B, 103(9). https://doi.org/10.1103/physrevb.103.094437

Cusentino, M.A., Wood, M.A., Thompson, A.P., & Thompson, A.P. (2021). Beryllium-driven structural evolution at the divertor surface. Nuclear Fusion, 61(4). https://doi.org/10.1088/1741-4326/abe7bd

Bettencourt, M.T. (2021). Higher-order particle representation for particle-in-cell simulations. Journal of Computational Physics, 435. https://doi.org/10.1016/j.jcp.2021.110255

Ramakrishna, K., Cangi, A., Dornheim, T., Baczewski, A.D., Vorberger, J., & Vorberger, J. (2021). First-principles modeling of plasmons in aluminum under ambient and extreme conditions. Physical Review B, 103(12). https://doi.org/10.1103/physrevb.103.125118

Feinberg, B., Wong, R.M., Xiao, T.P., Rohan, J.N., Boman, E.G., Marinella, M., Agarwal, S., Ipek, E., & Ipek, E. (2021). An Analog Preconditioner for Solving Linear Systems [Slides] [Conference Presenation]. https://doi.org/10.2172/1848047

Nielsen, E., Proctor, T.J., Rudinger, K.M., Young, K.C., Blume-Kohout, R.J., & Blume-Kohout, R.J. (2021). Model-based characterization on 10 qubits [Conference Presenation]. https://doi.org/10.2172/1877535

Patel, R., Trask, N.A., Cyr, E.C., & Cyr, E.C. (2021). Multiscale training for Physics-informed Neural Networks [Conference Presenation]. https://doi.org/10.2172/1861255

Rudinger, K.M., Hogle, C.W., Naik, R., Hashim, A., Lobser, D., Santiago, D., Grace, M.D., Nielsen, E., Proctor, T.J., Seritan, S.K., Clark, S.M., Blume-Kohout, R.J., Siddiqi, I., Young, K.C., & Young, K.C. (2021). Simultaneous Gate Set Tomography [Conference Presenation]. https://doi.org/10.2172/1855742

Steyer, A., Krause, C.F., & Krause, C.F. (2021). IMEX vs ETD integrators in a nonhydrostatic atmosphere model [Conference Presenation]. https://doi.org/10.2172/1853866

Miller, A.J., Brickson, M.I., Hardy, W., Liu, C., Li, J., Baczewski, A.D., Lilly, M.P., Lu, T., Luhman, D.R., & Luhman, D.R. (2021). Measurement of the out-of-plane g-factor in strained Ge/SiGe using single-hole quantum dots [Conference Presenation]. https://doi.org/10.2172/1855743

Milewicz, R.M., Raybourn, E.M., Watson, G., Gonsiorowski, E., Rogers, D., Sims, B., Willenbring, J.M., & Willenbring, J.M. (2021). Enabling Developer Productivity with Software Process Improvement [Conference Presenation]. https://doi.org/10.2172/1861265

Garg, R., Qin, E., Martinez, F.M., Guirado, R., Jain, A., Abadal, S., Abellan, J.L., Acacio, M.E., Alarcon, E., Rajamanickam, S., Krishna, T., & Krishna, T. (2021). A Taxonomy for Classification and Comparison of Dataflows for GNN Accelerators. https://doi.org/10.2172/1817326

Hart, J.L., Gilmore, S., Gremaud, P., Olsen, C.H., Mehlsen, J., Olufsen, M.S., & Olufsen, M.S. (2021). Classification of orthostatic intolerance through data analytics. Medical and Biological Engineering and Computing, 59(3), pp. 621-632. https://doi.org/10.1007/s11517-021-02314-0

Olivier, S.L., Brightwell, R.B., Ferreira, K., Grant, R., Levy, S.L.N., Bachman, W.B., Younge, A.J., & Younge, A.J. (2021). SNL ATDM Software Ecosystem Operating Systems and On-Node Runtime [Presentation]. https://www.osti.gov/biblio/1861479

Russo, A., Rudinger, K.M., Morrison, B., Baczewski, A.D., & Baczewski, A.D. (2021). Evaluating energy differences on a quantum computer with robust phase estimation [Conference Presenation]. https://doi.org/10.2172/1855915

Swiler, L.P. (2021). Epistemic Uncertainty: Computation and Usage [Conference Presenation]. https://doi.org/10.2172/1855744

Smith, J.D. (2021). Neural-Inspired Computation for Scientific Computing [Presentation]. https://www.osti.gov/biblio/1860609

Mayer, C.D. (2021). Adapting Secure MultiParty Computation to Support Machine Learning in RF Sensor Networks [Presentation]. https://www.osti.gov/biblio/1855932

Rohan, J.N., Nguyen, A., Feinberg, B., Agarwal, S., Marinella, M., Forbes, T., Kulkarni, J., & Kulkarni, J. (2021). Analog-Domain Computation for Solving Numerical Systems [Presentation]. https://www.osti.gov/biblio/1856078

Olivier, S.L. (2021). Future Directions for OpenMP Task Parallelism [Presentation]. https://www.osti.gov/biblio/1861258

Landahl, A.J. (2021). 2021 APS March Meeting: The surface code on the rhombic dodecahedron [Conference Presenation]. https://doi.org/10.2172/1855715

Perego, M. (2021). Improving Large-Scale PDE-Constrained Optimization for Ice Sheet Initialization [Conference Presenation]. https://doi.org/10.2172/1853868

Grant, R. (2021). Co-design of System Software for Compute Accelerators and SmartNICs [Conference Presenation]. https://doi.org/10.2172/1855922

Wood, M.A., Sievers, C., Thompson, A.P., Lubbers, N., Danny, P., & Danny, P. (2021). Building a Better Database to Learn From; Application to Interatomic Potentials [Conference Presenation]. https://doi.org/10.2172/1853859

Loe, J.A., Glusa, C., Yamazaki, I., Boman, E.G., Rajamanickam, S., & Rajamanickam, S. (2021). Experimental Evaluation of Multiprecision Strategies for GMRES on GPUs [Conference Paper]. https://doi.org/10.1109/IPDPSW52791.2021.00078

Staid, A. (2021). North American Energy Resilience Model (NAERM) [Presentation]. https://www.osti.gov/biblio/1855927

Turner, D.Z., Lehoucq, R.B., Reu, P.L., & Reu, P.L. (2021). The Effect of the Ill-posed Problem on Quantitative Error Assessment in Digital Image Correlation. Experimental Mechanics, 61(3), pp. 609-621. https://doi.org/10.1007/s11340-017-0360-5

Tomas, I. (2021). Numerical schemes for hyperbolic-parabolic systems of conservation laws: compressible Euler and Navier-Stokes [Presentation]. https://www.osti.gov/biblio/1855563

Frank, M.P. (2021). Reversible Computing: The Only Future for General Digital Computing [Presentation]. https://www.osti.gov/biblio/1861474

Plimpton, S.J., Thompson, A.P., Wood, M., & Wood, M. (2021). LAMMPS as a tool in materials modeling workflows [Conference Presenation]. https://doi.org/10.2172/1853877

Porter, N.W., Maupin, K.A., Swiler, L.P., Mousseau, V.A., & Mousseau, V.A. (2021). Validation Metrics for Fixed Effects and Mixed-Effects Calibration. Journal of Verification, Validation and Uncertainty Quantification, 6(1). https://doi.org/10.1115/1.4049534

Peterson, K. (2021). Machine Learning & Global Sensitivity Analysis to Investigate Arctic Sea Ice Loss [Presentation]. https://www.osti.gov/biblio/1855919

Bai, Z., Lin, C., Lu, D., Yamazaki, I., & Yamazaki, I. (2021). Thick-Restart Lanczos with Explicit External Deflation for Computing Many Egenpairs and its Communication-Avoiding Variant [Conference Presenation]. https://doi.org/10.2172/1853876

Patel, R., Trask, N.A., Wood, M.A., Cyr, E.C., & Cyr, E.C. (2021). A Physics-Informed Operator Regression Framework for Extracting Data-Driven Continuum Models [Conference Presenation]. https://doi.org/10.2172/1853856

Fox, J.S., Zhao, B., Rajamanickam, S., Ramprasad, R., Songle, L., & Songle, L. (2021). Concentric Spherical GNN for 3D Representation Learning. https://doi.org/10.2172/1772205

Milewicz, R.M., Marques, O., Raybourn, E.M., & Raybourn, E.M. (2021). Exploring User Stories for Scientific Software Development [Conference Presenation]. https://doi.org/10.2172/1853850

Trask, N.A. (2021). Designing convergent and structure preserving architectures for SciML [Presentation]. https://www.osti.gov/biblio/1853849

Bachman, W.B., Tranchida, J., Wildey, T., Thompson, A.P., & Thompson, A.P. (2021). Multi-fidelity ML/UQ and Bayesian Optimization for Materials Design: Application to Ternary Random Alloys [Conference Poster]. https://doi.org/10.2172/1853874

Ohm, P., Tuminaro, R.S., Shadid, J.N., Hu, J.J., Wiesner, T., Cyr, E.C., & Cyr, E.C. (2021). A Monolithic Algebraic Multigrid Approach for Coupled Multiphysics Problems using the MueLu Framework [Conference Presenation]. https://doi.org/10.2172/1861027

Dunlavy, D.M. (2021). Questa High Performance Data Analytics [Presentation]. https://www.osti.gov/biblio/1855745

Bachman, W.B., Ivie, J.A., Campbell, Q.T., Brickson, M.I., Schultz, P.A., Muller, R.P., Baczewski, A.D., Mounce, A.M., Bussmann, E., Misra, S., & Misra, S. (2021). Stochastic atomistic disorder in atomic-precision doping [Conference Presenation]. https://doi.org/10.2172/1855714

Chow, M.N.H., Little, B.J., Parazzoli, L.P., Ruzic, B., Brif, C., Jau, Y., Yale, C.G., Lobser, D., Revelle, M., Hogle, C.W., Wilson, J., Clark, S.M., & Clark, S.M. (2021). Robust Atomic Entanglement for Sensing and Computing [Presentation]. https://www.osti.gov/biblio/1861269

Peng, I., Voskuilen, G.R., Sarkar, A., Boehme, D., Long, R., Moore, S., Gokhale, M., & Gokhale, M. (2021). Milestone M6 Report: Reducing Excess Data Movement Part 1. https://doi.org/10.2172/1774227

Guermond, J.L., Maier, M., Popov, B., Tomas, I., & Tomas, I. (2021). Second-order invariant domain preserving approximation of the compressible Navier–Stokes equations. Computer Methods in Applied Mechanics and Engineering, 375. https://doi.org/10.1016/j.cma.2020.113608

Bosler, P.A. (2021). An extended vortex method for rotating compressible flow on the sphere [Conference Presenation]. https://doi.org/10.2172/1853852

Gulian, M., Patel, R., Trask, N.A., Cyr, E.C., & Cyr, E.C. (2021). A block coordinate descent optimizer for classification problems exploiting convexity [Conference Paper]. https://www.osti.gov/biblio/1855748

Schultz, P.A., van Ginhoven, R.M., Edwards, A.H., & Edwards, A.H. (2021). The mystery of the missing neutral Si vacancy in 3C-SiC resolved [Conference Presenation]. https://doi.org/10.2172/1855928