Publications

Benson, D.A., Bolster, D., Pankavich, S., Schmidt, M.J., & Schmidt, M.J. (2021). Nonparametric, data-based kernel interpolation for particle-tracking simulations and kernel density estimation. Advances in Water Resources, 152. https://doi.org/10.1016/j.advwatres.2021.103889

Parekh, O., Thompson, K., & Thompson, K. (2021). Application of the Level-2 Quantum Lasserre Hierarchy in Quantum Approximation Algorithms [Conference Presenation]. https://doi.org/10.2172/1884683

Tranchida, J. (2021). LAMMPS, a brief overview and examples of modifications [Presentation]. https://www.osti.gov/biblio/1884410

Chance, F.S. (2021). Lessons from Dragonflies in Brain-inspired Computing [Conference Presenation]. https://doi.org/10.2172/1882308

Kapilavai, D., Roychowdhury, S., Fu, Y., Yu, L., van Bloemen Waanders, B.G., & van Bloemen Waanders, B.G. (2021). Trajectory Planning for Aerospace Vehicles using Deep Reinforcement Learning [Conference Paper]. https://www.osti.gov/biblio/1871420

Cyr, E.C., Gulian, M., Lee, K., Patel, R., Perego, M., Trask, N.A., & Trask, N.A. (2021). An Adaptive Basis Perspective to Improve Initialization and Accelerate Training of DNNs [Presentation]. https://www.osti.gov/biblio/1872708

Hartland, T., Stadler, G., Perego, M., Liegeois, K., Petra, N., & Petra, N. (2021). Hierarchical off-diagonal Hessian approximation for Bayesian inverse problems with application to the flow of the Greenland ice sheet [Conference Presenation]. https://doi.org/10.2172/1873285

Younge, A.J., Hammond, S., Bachman, W.B., Bachman, W.B., & Bachman, W.B. (2021). Containers and the Arm Ecosystem [Conference Presenation]. https://doi.org/10.2172/1871627

Hart, W.E., Leung, V.J., & Leung, V.J. (2021). Strategies for Matching Process Models to Observational Data [Conference Presenation]. https://doi.org/10.2172/1876708

Magann, A.B., Grace, M.D., Rabitz, H.A., Sarovar, M., & Sarovar, M. (2021). Digital quantum simulation of molecular dynamics and control. Physical Review Research, 3(2). https://doi.org/10.1103/physrevresearch.3.023165

Ciesko, J. (2021). Comms - Summit Series-VIII [Conference Presenation]. https://doi.org/10.2172/1871934

Miller, N., Cook, J., Hughes, C., & Hughes, C. (2021). Evaluation of oneAPI for FPGAs [Conference Presenation]. https://doi.org/10.2172/1874558

Mitchell, S.A. (2021). Incremental Interval Assignment by Integer Linear Algebra [Conference Presenation]. https://doi.org/10.2172/1876720

Frank, M.P., Shukla, K., & Shukla, K. (2021). Quantum foundations of classical reversible computing [Presentation]. Entropy. https://www.scopus.com/inward/record.uri?partnerID=HzOxMe3b&scp=85108017682&origin=inward

Jackson, N.D., Gilletly, S.D., Staid, A., & Staid, A. (2021). Quantifying Wildfire-Induced Impacts to Photovoltaic Energy Production in the western United States [Conference Presenation]. https://doi.org/10.2172/1873057

Moxley, J. (2021). Encouraging Pride in the Tools We Use [Conference Paper]. https://www.osti.gov/biblio/1888431

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. Physical Review Letters, 126(21). https://doi.org/10.1103/physrevlett.126.210501

Schultz, P.A., Hjalmarson, H.P., Berg, M., Bussmann, E., Scrymgeour, D., Ohta, T., Moore, C.H., & Moore, C.H. (2021). First-principles calculations of metal surfaces. II. Properties of low-index platinum surfaces toward understanding electron emission. Physical Review B, 103(19). https://doi.org/10.1103/physrevb.103.195427

Schultz, P.A. (2021). First-principles calculations of metal surfaces. I. Slab-consistent bulk reference for convergent surface properties. Physical Review B, 103(19). https://doi.org/10.1103/physrevb.103.195426

Liu, J., Maltzahn, C., Ulmer, C.D., Curry, M.L., & Curry, M.L. (2021). Performance Characteristics of the BlueField-2 SmartNIC. https://doi.org/10.2172/1783736

Ates, E., Aksar, B., Leung, V.J., Coskun, A.K., & Coskun, A.K. (2021). Counterfactual Explanations for Multivariate Time Series [Conference Proceeding]. 2021 International Conference on Applied Artificial Intelligence, ICAPAI 2021. https://doi.org/10.1109/ICAPAI49758.2021.9462056

Schultz, P.A., van Ginhoven, R.M., Edwards, A.H., & Edwards, A.H. (2021). Theoretical study of intrinsic defects in cubic silicon carbide 3C -SiC. Physical Review B, 103(19), pp. 1-43. https://doi.org/10.1103/physrevb.103.195202

Valentin, M.A., Clark, B.W., Johnson, K.L., Robbins, J., Viertel, R., & Viertel, R. (2021). Optimization-based design for additive manufacturing [Conference Presenation]. https://doi.org/10.2172/1870271

Levy, S.L.N., Ferreira, K., & Ferreira, K. (2021). An Initial Examination of the Effect of Container Resource Constraints on Application Perturbation [Conference Presenation]. https://doi.org/10.2172/1869756

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., 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.6.14) (User's Manual). https://doi.org/10.2172/1784844

Alexander, F., Foster, I., Hagberg, A., Nugent, P., van Essen, B., Womble, D., Ang, J., Wolf, M., & Wolf, M. (2021). ExaLearn: Co-Design Center for Exascale Machine Learning Technologies [Conference Poster]. https://doi.org/10.2172/1869755

Maupin, K.A. (2021). Calibration and Propagation of Model Form Error Across Experimental Settings [Presentation]. https://www.osti.gov/biblio/1866901

Ates, E., Aksar, B., Coskun, A.K., Leung, V.J., & Leung, V.J. (2021). CoMTE: Counterfactual Explanations for Multivariate Time Series [Conference Presenation]. https://doi.org/10.2172/1866905

Oldfield, R. (2021). The ASC Advanced Machine Learning Initiative at Sandia National Laboratories [Presentation]. https://www.osti.gov/biblio/1869391

Tran, N.T.V., Benson, D.A., Schmidt, M.J., Pankavich, S.D., & Pankavich, S.D. (2021). A Computational Information Criterion for Particle-Tracking with Sparse or Noisy Data. Advances in Water Resources, 151. https://doi.org/10.1016/j.advwatres.2021.103893

Alexander, F., Foster, I., Sweeney, C., Nugent, P., van Essen, B., Seal, S., Ang, J., Wolf, M., & Wolf, M. (2021). ExaLearn: Co-Design Center for Exascale Machine Learning Technologies [Conference Poster]. https://doi.org/10.2172/1869758

Bartlett, R., Galbreath, Z., & Galbreath, Z. (2021). Accomplishments of Sandia and Kitware CMake/CTest/CDash Contract for (FY2017-2020). https://doi.org/10.2172/1784597

Silling, S.A., D'Elia, M., Yu, Y., You, H., Fermen-Coker, M.E., & Fermen-Coker, M.E. (2021). Coarse-grained peridynamic model for graphene [Conference Presenation]. https://doi.org/10.2172/1869554

Bartlett, R. (2021). Using Advanced Git Workflows to Address Difficult Development and Integration Challenges [Conference Presenation]. https://doi.org/10.2172/1868181

Bochev, P. (2021). A hybrid analytic-numerical compact model for radiation-induced photocurrent effects [Presentation]. https://www.osti.gov/biblio/1884185

Poliakoff, D., Hammond, S., Lewis, C., & Lewis, C. (2021). Kokkos Tools for Productive Development [Presentation]. https://www.osti.gov/biblio/1869543

Siefert, C., Tuminaro, R.S., Glusa, C., Kaushagen, J., & Kaushagen, J. (2021). Multilevel Methods for Maxwell's Equations [Conference Presenation]. https://doi.org/10.2172/1869378

Frank, M.P. (2021). Current Status of Reversible Computing [Presentation]. https://www.osti.gov/biblio/1869234

Kuberry, P., Keiter, E., & Keiter, E. (2021). An embedded Python model interpreter for Xyce^TM (Xyce-PyMi). https://doi.org/10.2172/1813650

Frank, M.P. (2021). Perfectly Adiabatic CMOS Logic [Presentation]. https://www.osti.gov/biblio/1866902

Tranchida, J., Nikolov, S.V., Wood, M.A., Cangi, A., Desjarlais, M.P., Thompson, A.P., & Thompson, A.P. (2021). Data-Driven Magneto-Elastic Predictions with Scalable Classical Spin-Lattice Dynamics [Presentation]. https://www.osti.gov/biblio/1870099

Fiedler, L., Ellis, A., Rajamanickam, S., Cangi, A., & Cangi, A. (2021). An Introduction to the Materials Learning Algorithms Package (MALA) [Conference Poster]. https://doi.org/10.2172/1867139

Tarman, T.D., Swiler, L.P., Cruz, G.J., Vugrin, E., Rollins, T., Huang, H., Sahu, A., Wlazlo, P., Goulart, A., Davis, K., & Davis, K. (2021). Comparing reproduced cyber experimentation studies across different emulation testbeds [Conference Paper]. https://doi.org/10.1145/3474718.3474725

Berg, T.M., Mariner, P.E., Debusschere, B.J., Seidl, D.T., Leone, R.C., Chang, K.W., & Chang, K.W. (2021). Machine Learning Surrogates for the Fuel Matrix Degradation Model [Presentation]. https://www.osti.gov/biblio/1869760

Grant, R. (2021). RVMA: Remote Virtual Memory Access (long presentation) [Conference Presenation]. https://doi.org/10.2172/1869148

Qin, E., Jeong, G., Won, W., Kao, S.C., Kwon, H., Das, D., Moon, G.E., Rajamanickam, S., Krishna, T., & Krishna, T. (2021). Extending sparse tensor accelerators to support multiple compression formats [Conference Paper]. Proceedings - 2021 IEEE 35th International Parallel and Distributed Processing Symposium, IPDPS 2021. https://doi.org/10.1109/IPDPS49936.2021.00110

Frye, J.R., Mundt, M.R., Swantner, H.R., Pellegrini, J., & Pellegrini, J. (2021). Spack Configuration Manager: Automating Toolchain Installations [Conference Presenation]. https://doi.org/10.2172/1870098

Safta, C., Diaz-Ibarra, O.H., Kim, K., Najm, H.N., & Najm, H.N. (2021). TChem ? An Open Source Computational Chemistry Software Library for Heterogeneous Computing Platforms [Conference Presenation]. https://doi.org/10.2172/1881665

Rodgers, T., Abdeljawad, F., Moser, D.R., Bachman, W.B., Carroll, J.D., Jared, B.H., Bolintineanu, D.S., Mitchell, J.A., Madison, J., & Madison, J. (2021). Simulation of powder bed metal additive manufacturing microstructures with coupled finite difference-Monte Carlo method. Additive Manufacturing, 41. https://doi.org/10.1016/j.addma.2021.101953

Portone, T. (2021). Multifidelity modeling for uncertainty assessment [Presentation]. https://www.osti.gov/biblio/1867791

Robinson, D.B., Salloum, M., Ridzal, D., Kouri, D.P., & Kouri, D.P. (2021). Fluid flow control devices with 3D-graded permeability [Conference Presenation]. https://doi.org/10.2172/1867123

Rackers, J.A. (2021). Combining physics and AI to understand the behavior of molecules [Presentation]. https://www.osti.gov/biblio/1870584

Kramer, S., Bolintineanu, D.S., Long, K., Hamel, C., Frankel, A., Jones, R.E., Bachman, W.B., Swiler, L.P., Johnson, K.L., & Johnson, K.L. (2021). Mechanics of Materials Utilizing Machine Learning: Examples at Sandia National Laboratories [Conference Presenation]. https://doi.org/10.2172/1867564

Mayer, C.D. (2021). Decomposition of Partial Erasure Channels [Presentation]. https://www.osti.gov/biblio/1870577

Steyer, A., Kuether, R.J., & Kuether, R.J. (2021). Connecting Functions of Nonlinear Ordinary Differential Equations [Conference Presenation]. https://doi.org/10.2172/1870270

Frank, M.P. (2021). Current Status of Reversible Computing [Presentation]. https://www.osti.gov/biblio/1869150

Schultz, P.A., van Ginhoven, R.M., Edwards, A.H., & Edwards, A.H. (2021). Theory for intrinsic point defects in 3C-SiC reassessed using converged large-supercell calculations [Conference Presenation]. https://doi.org/10.2172/1869761

Trumbo, D., Milewicz, R.M., & Milewicz, R.M. (2021). Towards a Culture of Continuous Improvement within RSE Teams [Conference Presenation]. https://doi.org/10.2172/1870273

Stickland, M., Li, J.D., Tarman, T.D., Swiler, L.P., & Swiler, L.P. (2021). Uncertainty quantification in cyber experimentation [Conference Paper]. https://www.osti.gov/biblio/1867999

Schultz, P.A. (2021). Modeling charged defects and defect levels in semiconductors and oxides with density functional theory ? an improved inside-out perspective [Presentation]. https://www.osti.gov/biblio/1869539

Bachman, W.B. (2021). Advanced Tri-lab Software Environment (ATSE) [Presentation]. https://www.osti.gov/biblio/1869233

Silling, S.A. (2021). Origins and uses of nonlocality in mechanics [Conference Presenation]. https://doi.org/10.2172/1869387

Swiler, L.P., Brooks, D.M., & Brooks, D.M. (2021). GP and PCE surrogate models for estimation of sensitivity indices [Presentation]. https://www.osti.gov/biblio/1868008

Qin, T., Chen, Z., Jakeman, J.D., Xiu, D., & Xiu, D. (2021). Data-driven learning of nonautonomous systems. SIAM Journal on Scientific Computing, 43(3), pp. A1607-A1624. https://doi.org/10.1137/20m1342859

Bachman, W.B., Maniaci, D.C., Geraci, G., Seidl, D.T., Herges, T., Brown, K.A., Cutler, J.J., & Cutler, J.J. (2021). Application of Multifidelity Uncertainty Quantification Towards Multi-turbine Interaction and Wake Characterization [Conference Presenation]. https://doi.org/10.2172/1870979

Bielich, D.R.W., Langou, J., Thomas, S., Swirydowicz, K., Yamazaki, I., Boman, E.G., & Boman, E.G. (2021). One-Synch CGS2 Algorithm in the Context of QR and Arnoldi (DCGS2) [Conference Presenation]. https://doi.org/10.2172/1869377

Collins, D., Braun, J.R., Gates, J.M., & Gates, J.M. (2021). Logger: A Tool for Keeping Track of Python's Interactions with the Shell [Conference Presenation]. https://doi.org/10.2172/1869546

Milewicz, R.M., Willenbring, J.M., Vigil, D., & Vigil, D. (2021). Developing an Integrated, Interdisciplinary RSE Department at Sandia National Laboratories [Conference Presenation]. https://doi.org/10.2172/1882058

Tranchida, J., Cusentino, M.A., Wood, M.A., Thompson, A.P., & Thompson, A.P. (2021). First-principles and classical computational study of W/ZrC interfaces [Conference Poster]. https://doi.org/10.2172/1866898

Loe, J.A., Boman, E.G., & Boman, E.G. (2021). Polynomial Preconditioned GMRES for GPU Computing [Conference Presenation]. https://doi.org/10.2172/1870091

Halappanavar, M., Acer, S., Boman, E.G., Buluc, A., Ekanayate, S., Feerdous, S., Gawande, N., Ghosh, S., Khan, A., Minotoli, M., Pothen, A., Rajamanickam, S., Selvitopi, O., Tallent, N., Tumeo, A., & Tumeo, A. (2021). Exagraph: Combinatorial Methods for Enabling Exascale Science [Presentation]. https://www.osti.gov/biblio/1870360

Grant, R., Levenhagen, M., Dosanjh, M.G.F., Widener, P., & Widener, P. (2021). RVMA: Remote virtual memory access [Conference Paper]. Proceedings - 2021 IEEE 35th International Parallel and Distributed Processing Symposium, IPDPS 2021. https://doi.org/10.1109/IPDPS49936.2021.00029

Portone, T. (2021). Fracture statistics and integration into computational models [Presentation]. https://www.osti.gov/biblio/1869537

Mendez Granado, J.P., Mamaluy, D., Gao, X., Misra, S., & Misra, S. (2021). Conductive Properties of Tunnel Junctions in Semiconductor delta-layer Systems [Conference Presenation]. https://doi.org/10.2172/1867274

Frank, M.P. (2021). Reversible Computing with Fast Fully Static Fully Adiabatic CMOS [Conference Presenation]. https://doi.org/10.2172/1870764

Reese, W., Hart, J.L., van Bloemen Waanders, B.G., Perergo, M., Jakeman, J.D., Saibaba, A., & Saibaba, A. (2021). Bedrock Inversion and Hyper Differential Sensitivity Analysis for the Shallow Ice Model [Presentation]. https://www.osti.gov/biblio/1889590

Eldred, C., Taylor, M.A., & Taylor, M.A. (2021). Extending TRiSK with consistent boundaries [Conference Presenation]. https://doi.org/10.2172/1869381

Vineyard, C.M., Donckels, J., & Donckels, J. (2021). Space High-Performance Computing Center of Excellence - Joint Exploration of Neuromorphic Orbital Vehicles (JENOVA) [Presentation]. https://www.osti.gov/biblio/1869392

Swiler, L.P. (2021). Sensitivity Analysis for the Latest Crystalline Reference Case [Presentation]. https://www.osti.gov/biblio/1868007

Grant, R. (2021). RVMA: Remote Virtual Memory Access Virtual Live Presentation [Conference Presenation]. https://doi.org/10.2172/1869155

Gates, J.M., McLendon, W., Braun, J.R., Harvey, E.C., & Harvey, E.C. (2021). LoadEnv: Consistently Loading Supported Environments Across Machines [Conference Presenation]. https://doi.org/10.2172/1870090

Lewis, C., Phipps, E.T., Kolda, T.G., & Kolda, T.G. (2021). Distributed Generalized Canonical Polyadic Decomposition [Conference Presenation]. https://doi.org/10.2172/1870276

Schmidt, M.J. (2021). Recent advances in mass-transfer particle tracking methods for Lagrangian modeling of reactive transport [Presentation]. https://www.osti.gov/biblio/1869136

Cannon, M.J., Rodrigues, A., Black, D.A., Black, J., Bustamante, L., Feinberg, B., Quinn, H.M., Clark, L.T., Brunhaver, J.S., Barnaby, H., McLain, M., Agarwal, S., Marinella, M., & Marinella, M. (2021). Multiscale System Modeling of Single-Event-Induced Faults in Advanced Node Processors. IEEE Transactions on Nuclear Science, 68(5), pp. 980-990. https://doi.org/10.1109/tns.2021.3071653

Mundt, M.R., Burgess, W., & Burgess, W. (2021). A Tiered Approach to Software Quality in National Laboratory Research Science [Conference Presenation]. https://doi.org/10.2172/1870759

Yu, Y., You, H., Trask, N.A., & Trask, N.A. (2021). An asymptotically compatible treatment of traction loading in linearly elastic peridynamic fracture. Computer Methods in Applied Mechanics and Engineering, 377. https://doi.org/10.1016/j.cma.2021.113691

Descour, M., Tsao, J.Y., Stracuzzi, D.J., Wakeland, A., Schultz, D., Smith, W., Weeks, J., & Weeks, J. (2021). AI-Enhanced Co-Design for Next-Generation Microelectronics: Innovating Innovation (Workshop Report). https://doi.org/10.2172/1845383

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

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

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

Younge, A.J. (2021). ECP Tutorial: Getting Started with Containers on HPC [Conference Presenation]. https://doi.org/10.2172/1863858

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

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

Berger-Vergiat, L., Rajamanickam, S., Dang, V., Ellingwood, N.D., Kelley, B., Harvey, E.C., Wilke, J., Acer, S., & Acer, S. (2021). Kokkos Kernels: FY20 update [Conference Presenation]. https://doi.org/10.2172/1863703

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

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

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

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

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

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