quantum systems	computer science & math	fusion energy sciences
J. Nuclear Materials 605 (2025) 155526, doi.org/10.1016/j.jnucmat.2024.155526, A spatially- resolved model of neutron-irradiated tungsten coupling stochastic cluster dynamics and finite deformation plasticity, S. Chatterjee, Q. Yu, Y. Li, K. J. Roche, J. Marian, and G. Po.
PNNL-34841, Pacific Northwest National Laboratory, Richland, WA (2023), Proxy applications for converged workloads, H. Lee, K. J. Roche, S. Ghosh, M. Jain.
U.S. Department of Energy Office of Scientific and Technical Information (in preparation), PNNL-33867, Pacific Northwest National Laboratory, Richland, WA (2023), Computing working group for nuclear structure, reactions, and astrophysics, A White Paper prepared for the U.S. Department of Energy, Office of Science, Office of Nuclear Physics, Gaute Hagen, Calvin Johnson, Michelle Kuchera, Dean Lee, Pieter Maris, Kenneth J. Roche, Kyle Wendt, and Michael Zingale.
Technical report, PNNL-33545, Pacific Northwest National Laboratory, Richland, WA, doi:10.13140/RG.2.2.15567.56489 (2022), Introduction to HPC IO, K.J. Roche.
submitted (Jul 2022), Quantum games and their optimal play, J. Librande, K.J. Roche.
J. Phys. Condens. Matter 34 035701 (11pp), doi:10.1088/1361-648X/ac2ca7 (2022), Effect of helium flux on near-surface helium accumulation in plasma exposed tungsten, G. Nandipati, K.D. Hammond, D. Marouda, K.J. Roche, R.J. Kurtz, B.D. Wirth, and W. Setyawan.
18th International Conference on Plasma-Facing Materials and Components for Fusion Application, Bonn, Germany (2021), PNNL-SA-159322, Effect of Helium Flux on its Accumulation in the Near-surface Region of Plasma-Exposed Tungsten, Nandipati G., K.D. Hammond, D. Marouda, K.J. Roche, R.J. Kurtz, B.D. Wirth, and W. Setyawan.
Modelling Simul. Mater. Sci. Eng. 29 (2021) 055021; doi:10.1088/1361-651X/ac01ba (2021), IOP Publishing Ltd, UK (2021), Coupling crystal plasticity and stochastic cluster dynamics models of irradiation damage in tungsten, Q. Yu, S. Chatterjee, K.J. Roche, G. Po, J. Marian.
Computer Physics Communications 269, 108130 (2021); doi:10.1016/j.cpc.2021.108130 (2021), PNNL-SA-156035, The LISE package: solvers for static and time-dependent superfluid local density approximation equations in three dimensions, S. Jin, K.J. Roche, I. Stetcu, I. Abdurrahman, and A. Bulgac.
PNNL-30358, Pacific Northwest National Laboratory, Richland, WA (2020), Application Assessment - CD1, K.J. Barker, R.D. Friese, R. Gayatri, S. Hamel, K. Ibrahim, H. Johansen, A. Li, T. Mintz, S. Moore, M. Morales-Silva, L. Oliker, E. Strohmaier, N.R. Tallent, J.S. Vetter, G. Watson, K.J. Roche.
Philosophical Transactions of the Royal Society A 378: 20190056 (2020), PNNL-SA-150649,Exascale applications: skin in the game, F.J. Alexander, A. Almgren, J. Bell, A. Bhattacharjee, J.H. Chen, P. Colella, D. David, J. DeSlippe, L. Diachin, E.W. Draeger, A. Dubey, T.H. Dunning, T.M. Evans, I. Foster, M.M. Francois, T. Germann, M.S. Gordon, S. Habib, M. Halappanavar, S.P. Hamilton, W.E. Hart, Z. Huang, A.L. Hungerford, D. Kasen, P. Kent, T. Kolev, D. Kothe, A. Kronfeld, P. Mackenzie, D. McCallen, B. Messer, S.M. Mniszewski, C.S. Oehmen, A. Perazzo, D. Perez, D. Richards, W.J. Rider, R.N. Rieben, K.J. Roche, A. Siegel, M. Sprague, C.I. Steefel, R.L. Stevens, M. Syamlal, M.N. Taylor, J.A. Turner, J-L Vay, A.F. Voter, T.L. Windus, K. Yelick.
J. Nuclear Materials 542 (2020) 152402, doi:10.1016/j.jnucmat.2020.152402, PNNL-SA-152087, Effect of confinement of SIA cluster diffusion by impurities on radiation defect accumulation due to 14 MeV neutrons in tungsten,Nandipati G., W. Setyawan, K.J. Roche, R.J. Kurtz, and B.D. Wirth.
Fusion Materials Semi-annual Progress Report for Period Ending 12/31/2019 (2020), PNNL-SA-150995, OKMC simulations of He irradiation of tungsten surface: calculation of depth dependent activation energy barriers of trap mutation reactions in the near-surface region of W(100) surface, G. Nandipati, K.D. Hammond, D. Marouda, K.J. Roche, R.J. Kurtz, B.D. Wirth, and W. Setyawan.
Phys. Rev. C 100(3), 034615 (2019), Fission dynamics of 240Pu from saddle to scission and beyond, A. Bulgac, S. Jin, K.J. Roche, N. Schunck, I. Stetcu.
Proc. of 15th Varenna Conference on Nuclear Reaction Mechanisms, Varenna, Italy (2018), Real time description of fission, I. Stetcu, A. Bulgac, S. Jin, K. J. Roche, N. Schunck.
J. Applied Physics Vol.124, Issue 7 (2018), Atomistic model of xenon gas bubble re-solution rate due to thermal spike in uranium oxide, W. Setyawan, M.W.D. Cooper, K.J. Roche, R.J. Kurtz, B.P. Uberuaga, D.A. Andersson, B.D. Wirth.
U.S. Department of Energy Office of Scientific and Technical Information, OSTI:1631143 (2018), Quantum Computing for Theoretical Nuclear Physics, J. Carlson, D. J. Dean, M. Hjorth-Jensen, D. Kaplan, J. Preskill, K. J. Roche, M. J. Savage, M. Troyer.
Phys. Rev. C 95, 044302 (2017), Coordinate-Space Solver for Many-Fermion Systems with Shifted Conjugate Orthogonal Conjugate Gradient Method, S. Jin, A. Bulgac, K.J. Roche, G. Wlazlowski.
FUSION17, Hobart, Australia (2017) (arXiv:1705.00052), Nuclear Fission: from more phenomenology and adjusted parameters to more fundamental theory and increased predictive power, A. Bulgac, S. Jin, P. Magierski, K.J. Roche, N. Schunck, and I. Stetcu.
6th International Conference on Fission and Properties of Neutron-Rich Nuclei, Sanibel Island, Florida (2016), Induced fission of 240Pu, A. Bulgac, S. Jin, P. Magierski, K.J. Roche, and I. Stetcu.
26th International Nuclear Physics Conference, Adelaide, Australia (2016), arXiv:1704.00689, PoS(INPC2016)225 (2016), Microscopic theory of nuclear fission, A. Bulgac, S. Jin, P. Magierski, K.J. Roche, and I. Stetcu.
Phys. Rev. Lett. 116, 122504 (2016) (Editor's Suggestion, Feature in Physics), Induced Fission of 240Pu within a Real-Time Microscopic Framework, A. Bulgac, P. Magierski, K.J. Roche, I. Stetcu.
Phys. Rev. A 91, 031602(R) (2015), Life cycle of superfluid vortices and quantum turbulence in the unitary Fermi gas, G. Wlazlowski, A. Bulgac, M.M. Forbes, K.J. Roche.
J. Nuclear Materials 462:345-353 (2015), Displacement cascades and defect annealing in tungsten, Part III: the sensitivity of cascade annealing in tungsten to the values of kinetic parameters, G Nandipati, W Setyawan, K J Roche, H L Heinisch, B D Wirth, R J Kurtz.
Phys. Rev. Lett. 114(1):012701 (2015), Relativistic Coulomb excitation within Time Dependent Superfluid Local Density Approximation, I Stetcu, C Bertulani, A Bulgac, P Magierski, K J Roche.
Phys. Rev. Lett. 113, 182503 (2014), Auxiliary-Field Quantum Monte Carlo Simulations of Neutron Matter in Chiral Effective Field Theory, G. Wlazlowski, J.W. Holt, S. Moroz, A. Bulgac, K.J. Roche.
J. Nuclear Materials 462:338-344 (2014), Displacement cascades and defects annealing in tungsten, Part II: object kinetic Monte Carlo simulation of tungsten cascade aging, G Nandipati, W Setyawan, K J Roche, H L Heinisch, B D Wirth, R J Kurtz.
J. Nuclear Materials, 462:329-337 (2014), Displacement cascades and defects annealing in tungsten, Part I: defect database from molecular dynamics simulations, W Setyawan, G Nandipati, K J Roche, H L Heinisch, B D Wirth, R J Kurtz.
Phys. Rev. Lett. 112, 025301 (2014), Quantized Superfluid Vortex Rings in the Unitary Fermi Gas, A. Bulgac, M.M. Forbes, M.M. Kelley, K.J. Roche, G. Wlazlowski.
(submitted) Phys. Rev. Lett. (2013), arXiv:1305.6891, Quantum Friction: Cooling Quantum Systems with Unitary Time Evolution, A. Bulgac, M.M. Forbes, K.J. Roche, G. Wlazlowski.
Computer Physics Communications Vol 184, Issue 10, pp 2235-2250 (Feature Article) (2013), Computational Nuclear Quantum Many-Body Problem: The UNEDF Project, Bogner, S. and Bulgac, A. and Carlson, J. and Engel, J. and Fann, G. and Furnstahl, R. J. and Gandolfi, S. and Hagen, G. and Horoi, M. and Johnson, C. and Kortelainen, M. and Lusk, E. and Maris, P. and Nam, H. and Navratil, P. and Nazarewicz, W. and Ng, E. and Nobre, G. P. A. and Ormand, E. and Papenbrock, T. and Pei, J. and Pieper, S. C. and Quaglioni, S. and Roche, K. J. and Sarich, J. and Schunck, N. and Sosonkina, M. and Terasaki, J. and Thompson, I. and Vary, J. P. and Wild, S. M.
Phys. Rev. A 88, 013639 (2013), The temperature evolution of the shear viscosity in a Unitary Fermi Gas, G. Wlazlowski, P. Magierski, A. Bulgac, K.J. Roche.
Phys. Rev. Lett. 110, 090401 (2013), Cooper Pairing Above the Critical Temperature in a Unitary Fermi Gas, G. Wlazlowski, P. Magierski, J.E. Drut, A. Bulgac, K.J. Roche.
Comput. Sci. Disc. 6 015001 (2013), Explicit Integration of Extremely Stiff Reaction Networks: Asymptotic Methods, M.W. Guidry, R. Budiardja, E. Feger, J.J. Billings, W.R. Hix, O.E.B Messer, K.J. Roche, E. McMahon, M. Hee.
Phys Rev Lett, 108, 150401 (2012), Quantum Shock Waves and Domain Walls in Real-Time Dynamics of a Superfluid Unitary Fermi Gas, A. Bulgac, Y-L. Luo, and K.J. Roche.
Third International Workshop on Compound Nuclear Reactions and Related Topics, Prague, Czech Republic, September 19-23, 2011, DOI http://dx.doi.org/10.1051/epjconf/20122107002EPJ Web of Conferences, Vol. 21, 07002 (2012), Extending the Kawai-Kerman-McVoy Statistical Theory of Nuclear Reactions to Intermediate Structure via Doorways, G. Arbanas, C.A. Bertulani, D.J. Dean, A.K. Kerman, K.J. Roche.
Intl. Conference of Computational Physics, Gatlinburg, TN (2011), J. Phys. Conf. Ser. 402 012033 (2012), UNDEF: Advanced Scientific Computing Transforms the Low-Energy Nuclear Many-Body Problem, M. Stoitsov, H. Nam, W. Nazarewicz, A. Bulgac, G. Hagen, M. Kortelainen, J.C. Pei, K.J. Roche, N. Schunck, I. Thompson, J.P. Vary, S.M. Wild.
Phys. Rev. C 84, 051309(R) (2011), Isovector Giant Dipole Resonance from 3D Time Dependent Density Functional Theory for Superfluid Nuclei, I. Stetcu, A. Bulgac, P. Magierski, K.J. Roche.
Science 332 no.6035 1288-1291 (2011), Real-Time Dynamics of Quantized Vortices in a Unitary Fermi Superfluid, A. Bulgac, Y-L. Luo, P. Magierski, K.J. Roche, Y. Yu.
PNNL-24609, Pacific Northwest National Laboratory, Richland, WA. (2011), FY 2011 US OMB PMM DOE SC OASCR Software Metric SC GG 3.1/2.5.2: Improve Computational Science Capabilities, KJ Roche, P Crozier, S Plimpton, G Klimeck, M Luisier, S Steiger, W Mori, R Fonseca, SB Yabusaki, Y Fang, B Palmer, R Kendall, R Hartman-Baker, D Maxwell, B Messer, D Skinner, V Paropkari.
PNNL-20758, LLNL-TR-472494, Pacific Northwest National Laboratory, Richland, WA. (2011), Tools and Tool Support for the Exascale Era For the NNSA Workshop on Exascale Computing Technologies, S Blanchard, J Brandt, S Futral, J Mellor-Crummney, B Miller, D Montoya, M Zosel, M Schulz, KJ Roche.
PNNL-24608, Pacific Northwest National Laboratory, Richland, WA. (2010), FY 2010 US OMB PMM DOE SC OASCR Software Metric SC GG 3.1/2.5.2: Improve Computational Science Capabilities, KJ Roche, D Kothe, R Hartman-Baker, R Kendall, A Bulgac, P Jones, M Maltrud, LW Wang, TM Evans, HA Nam, J White, P Worley, M Eisenbach, I Carpenter, W Joubert.
PNNL-24607, Pacific Northwest National Laboratory, Richland, WA. (2009), FY 2009 US OMB PMM DOE SC OASCR Software Metric SC GG 3.1/2.5.2: Improve Computational Science Capabilities, KJ Roche, D Kothe, R Kendall, S Ahern, J Hack, JC Oefelein, CS Chang, D Pugmire, TM Evans, H Childs, J Rosinski, KJ Evans, S Klasky, P Worley, E D'Azevedo, SH Ku, R Sankaran.
PNNL-24606, Pacific Northwest National Laboratory, Richland, WA. (2008), FY 2008 US OMB PMM DOE SC OASCR Software Metric SC GG 3.1/2.5.2: Improve Computational Science Capabilities, KJ Roche, T Schulthess, M Eisenbach, T Maier, G Alvarez, PC Lichtner, RT Mills, G Hammond, J Candy, MR Fahey.
J. Phys. Conf. Ser. 012064 (2008), Time-Dependent Density Functional Theory Applied to Superfluid Nuclei, A Bulgac, K J Roche.
PNNL-24605, Pacific Northwest National Laboratory, Richland, WA. (2007), FY 2007 US OMB PMM DOE SC OASCR Software Metric SC GG 3.1/2.5.2: Improve Computational Science Capabilities, KJ Roche, A Mezzacappa, W Lee, JH Chen, J Blondin, S Bruenn, WR Hix, B Messer, M Adams, S Ethier, S Klasky, W Wang, E Hawkes, CK Law, D Lignell, T Lu, R Sankaran, C Yoo, JM Mellor-Crummey, S Shende, R Kendall, B de Supinski, D Bailey.
US DOE Journal of Undergraduate Research V7 48-54 (2007), Adaptively Improving Long Distance Network Transfers with Logistics, D LaBissoniere, K J Roche.
PNNL-24604, Pacific Northwest National Laboratory, Richland, WA. (2006), Application Software Case Studies in FY06 for the Mathematical, Information and Computational Sciences Office of the U.S. Department of Energy, KJ Roche, T Schulthess, T Maier, M Norman, J Bordner, R Harkness, P Paschos, RJ Harrison, G Fann, R Hartman-Baker, W Shelton, S Sugiki, TP Straatsma, CS Oehmen, J Nieplocha.
PNNL-24603, Pacific Northwest National Laboratory, Richland, WA. (2005), Application Software Case Studies in FY05 for the Mathematical, Information and Computational Sciences Office of the U.S. Department of Energy, KJ Roche, EF Jaeger, LA Berry, DB Batchelor, E D'Azevedo, MD Carter , R Barrett, RW Harvey, RS Dumont, JR Myra, DA D'Ippolito, DN Smithe, CK Phillips, PT Bonoli, JC Wright, J Drake, P Worley, P Jones, S Plimpton, K Ko, N Folwell, L Ge, L Lee, Z Li, C Ng, G Schussman, R Uplenchwar, L Xiao, E Ng, W Gao, P Husbands, X Li, C Yang, G Golub, KL Ma, Z Bai, L Diachin, D Brown, P Knupp, T Tautges, M Shephard, E Seol, D Keyes, O Ghattas, V Akcelik, JH Chen, E Hawkes, R Sankaran, J Sutherland, MR Fahey, D Skinner, HG Im, C Yoo, CJ Rutland, AC Trouve.
PNNL-24602, Pacific Northwest National Laboratory, Richland, WA. (2004), Application Software Case Studies in FY04 for the Mathematical, Information and Computational Sciences Office of the U.S. Department of Energy, KJ Roche, J Drake, P Jones, DJ Dean, J Blondin, CP Ballance, MS Pindzola, C DeTar, J Osborn, R Brower, H Neff, B Sugar.
(Sp. Ed.) Parallel Computing 29 (11-12) pp1723-1743 (2003), LAPACK Working Note (LAWN) 160, Self-Adapting Software for Numerical Linear Algebra and LAPACK for Clusters, Z Chen, J J Dongarra, P Luszczek, K J Roche.
Proc. of the 37th International Conference on System Sciences (HICSS-37), Waikoloa, Hawaii, IEEE Computing Society (2004), LAPACK for Clusters Project: an example of self-adapting numerical software, Z Chen, J J Dongarra, P Luszczek, K J Roche.
Lecture Notes in Computer Science (LNCS) 2659, Springer-Verlag, P. Sloot et al (Eds), pp665-673 (2003), Self-Adaptive Software for Numerical Linear Algebra Routines on Clusters, Z Chen, J J Dongarra, P Luszczek, K J Roche, Proc. International Conf. on Computational Science, WoPLA03 Workshop, Melbourne, Australia and St. Petersburg, Russia, June 7-9, 2003.
IEEE Computer Society, Proc. Euromicro Parallel, Distributed and Network-Based Processing (PDP), IEEE Computer Society, Genova, Italy (2003), Automatic Optimizations of Parallel Linear Algebra Routines in Systems with Variable Load, J Cuenca, D Giminez, J Dongarra, K Roche.
Nonequilibrium and Nonlinear Dynamics in Nuclear and other Finite Systems, DOI: 10.1063/1.1427466, AIP Conf. Proc. 597, pp218-226 (2001), New results from three-dimensional Time Dependent Hartree-Fock (TDHF), JA Mahrun, D Dean, MR Strayer, KJ Roche.
Parallel Computing -Advances and Current Issues, Imperial College, London ISBN 1-86094-315-2 pp3-30 (invited) (2002), Deploying Parallel Numerical Library Routines to Cluster Computing in a Self Adapting Fashion, KJ Roche, JJ Dongarra.
International Journal of High Performance Computing Applications 15(4) pp359-374 (2001), Numerical Libraries and the Grid, A Petitet, S Blackford, J Dongarra, B Ellis, G Fagg, K Roche, S Vadhiyar.