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CACS - Publications

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    2008

  1. Electronic processes in fast thermite reaction: a first-principles molecular dynamics study
    F. Shimojo, A. Nakano, R. K. Kalia, and P. Vashishta
    Physical Review E 77, 066103: 1-7  (2008)
  2. Metascalable molecular dynamics simulation of nano-mechano-chemistry
    F. Shimojo, R. K. Kalia, A. Nakano, K. Nomura, and P. Vashishta
    Journal of Physics: Condensed Matter 20, 294204: 1-9  (2008)
  3. Nanoindentation hardness anisotropy of alumina crystal: a molecular-dynamics study
    K. Nishimura, R. K. Kalia, A. Nakano, and P. Vashishta
    Applied Physics Letters 92, 161904: 1-3  (2008)
  4. Deformations and failure of α-alumina under hypervelocity impact loading
    C. Zhang, P. S. Branicio ,R. K. Kalia, A. Nakano, and P. Vashishta
    Journal of Applied Physics 103, 083508: 1-15  (2008)
  5. Atomistic damage mechanisms during hypervelocity projectile impact on AlN: a large-scale parallel molecular dynamics simulation study
    P. S. Branicio, R. K. Kalia, A. Nakano, P. Vashishtaa, F. Shimojo, and J. P. Rino
    Journal of the Mechanics and Physics of Solids 56, 1955-1988  (2008)
  6. Interaction potentials for alumina and molecular dynamics simulations of amorphous and liquid alumina
    P. Vashishta, R. K. Kalia, A. Nakano, and J. P. Rino
    Journal of Applied Physics 103, 083504: 1-13  (2008)
  7. De novo ultrascale atomistic simulations on high-end parallel supercomputers
    A. Nakano, R. K. Kalia, K. Nomura, A. Sharma, P. Vashishta, F. Shimojo, A. C. T. van Duin, W. A. Goddard, III, R. Biswas, D. Srivastava, and L. H. Yang
    International Journal of High Performance Computing Applications 22, 113-128  (2008)
  8. Divide-and-conquer density functional theory on hierarchical real-space grids: parallel implementation and applications
    F. Shimojo, R. K. Kalia, A. Nakano, and P. Vashishta
    Physical Review B 77, 085103:1-12  (2008)
  9. A space-time-ensemble parallel nudged elastic band algorithm for molecular kinetics simulation
    A. Nakano
    Computer Physics Communications 178, 280-289  (2008)
  10. A scalable parallel algorithm for large-scale reactive force-field molecular dynamics simulations
    K. Nomura, R. K. Kalia, A. Nakano, and P. Vashishta
    Computer Physics Communications 178, 73-87  (2008)

    11. 2007

  11. Reactive nanojets: nanostructure-enhanced chemical reactions in a defected energetic crystal
    K. Nomura, R. K. Kalia, A. Nakano, and P. Vashishta
    Applied Physics Letters 91, 183109: 1-3  (2007)
  12. Interaction of voids and nanoductility in silica glass
    Yi-Chun Chen, Zhen Lu, Ken-ichi Nomura, Weiqiang Wang, Rajiv K. Kalia, Aiichiro Nakano, and Priya Vashishta
    Physical Review Letters 99, 155506: 1-4  (2007)
  13. Dynamic transition in the structure of an energetic crystal during chemical reactions at shock front prior to detonation
    K. Nomura, R. K. Kalia, A. Nakano, P. Vashishta, A. C. T. van Duin, and W. A. Goddard III
    Physical Review Letters 99, 148303: 1-4  (2007)
  14. ParaViz: a spatially decomposed parallel visualization algorithm using hierarchical visibility ordering
    C. Zhang, S. Callaghan, T. Jordan, R. K. Kalia, A. Nakano, and P. Vashishta
    International Journal of Computational Science 1, 407-421  (2007)
  15. Multimillion-atom nanoindentation simulation of crystalline silicon carbide: orientation dependence and anisotropic pileup
    H. Chen, R. K. Kalia, A. Nakano, P. Vashishta, and I. Szlufarska
    Journal of Applied Physics 102, 063514: 1-9  (2007)
  16. Fracture initiation mechanisms in α-alumina under hypervelocity impact
    C. Zhang, R. K. Kalia, A. Nakano, and P. Vashishta
    Applied Physics Letters 91, 121911: 1-3  (2007)
  17. Hypervelocity impact induced deformation modes in alpha-alumina
    C. Zhang, R. K. Kalia, A. Nakano, and P. Vashishta
    Applied Physics Letters 91, 071906: 1-3  (2007)
  18. A molecular dynamics study of nanoindentation of amorphous silicon carbide
    I. Szlufarska, R. K. Kalia, A. Nakano, and P. Vashishta
    Journal of Applied Physics 102, 023509: 1-9  (2007)
  19. Multimillion atom reactive simulations of nanostructured energetic materials
    P. Vashishta, R. K. Kalia, A. Nakano, B. E. Homan and K. L. McNesby
    Journal of Propulsion and Power 23, 688-692  (2007)
  20. Parallel history matching and associated forecast at the Center for Interactive Smart Oilfield Technologies
    K. Nomura, R. K. Kalia, A. Nakano, P. Vashishta, and J. L. Landa
    Journal of Supercomputing 41, 109-117  (2007)
  21. Multimillion atom simulations of dynamics of wing cracks and nanoscale damage in glass, and hypervelocity impact damage in ceramics
    P. Vashishta, R. K. Kalia, and A. Nakano
    Computer Physics Communications 177, 202-205  (2007)
  22. 1,3,5-trinitro-1,3,5-triazine decomposition and chemisorption on Al(111) surface: first-principles molecular dynamics study
    N. Umezawa, R. K. Kalia, A. Nakano, P. Vashishta, and F. Shimojo
    Journal of Chemical Physics 126, 234702: 1-7  (2007)
  23. Interaction potential for silicon carbide: a molecular dynamics study of elastic constants and vibrational density of states for crystalline and amorphous silicon carbide
    P. Vashishta, R. K. Kalia, A. Nakano, and J. P. Rino
    Journal of Applied Physics 101, 103515: 1-12  (2007)
  24. A divide-and-conquer/cellular-decomposition framework for million-to-billion atom simulations of chemical reactions
    A. Nakano, R. K. Kalia, K. Nomura, A. Sharma, P. Vashishta, F. Shimojo, A. C. T. van Duin, W. A. Goddard, III, R. Biswas, and D. Srivastava
    Computational Materials Science 38, 642-652  (2007)

    25. 2006

  25. Shock-induced structural transition, plasticity, and brittle cracks in aluminum nitride ceramic: a molecular dynamics study
    P. S. Branicio, R. K. Kalia, A. Nakano, and P. Vashishta
    Physical Review Letters 96, 065502: 1-4 (2006)
  26. Multimillion atom simulations of dynamics of oxidation of an aluminum nanoparticle and nanoindentation on ceramics
    P. Vashishta, R. K. Kalia, and A. Nakano
    Journal of Physical Chemistry B 110, 3727-3733 (2006)
  27. A perspective on modeling materials in extreme environments: oxidation of ultra-high temperature ceramics
    A. Bongiorno, C. Foerst, R. K. Kalia, J. Li, J. Marschall, A. Nakano, M. M. Opeka, I. G. Talmy, P. Vashishta, and S. Yip
    Materials Research Society Bulletin 31, 410-418 (2006)
  28. Pressure-induced structural transformations in cadmium selenide nanorods
    N. J. Lee, R. K. Kalia, A. Nakano, and P. Vashishta
    Applied Physics Letters 89, 093101: 1-3 (2006)
  29. Collision-free spatial hash functions for structural analysis of billion-vertex chemical bond networks
    C. Zhang, B. Bansal, P. S. Branicio, R. K. Kalia, A. Nakano, A. Sharma, and P. Vashishta
    Computer Physics Communications 175, 339-347 (2006)
  30. Sustainable adaptive Grid supercomputing: multiscale simulation of semiconductor processing across the Pacific
    H. Takemiya, Y. Tanaka, S. Sekiguchi, S. Ogata, R. K. Kalia, A. Nakano, and P. Vashishta
    in Proceedings of Supercomputing 2006 (IEEE Computer Society, Los Alamitos, CA, 2006)

    31. 2005

  31. A crossover in the mechanical response of nanocrystalline ceramics
    I. Szlufarska, A. Nakano, and P. Vashishta
    Science 309, 911-914 (2005)
  32. Dynamics of wing cracks and nanoscale damage in glass
    Z. Lu, K. Nomura, A. Sharma, W. Wang, C. Zhang, A. Nakano, R. K. Kalia, P. Vashishta, E. Bouchaud, and C. L. Rountree
    Physical Review Letters 95, 135501: 1-4 (2005)
  33. Atomistic processes during nanoindentation of amorphous silicon carbide
    I. Szlufarska, R. K. Kalia, A. Nakano, and P. Vashishta
    Applied Physics Letters 86, 021915: 1-3 (2005)
  34. Molecular dynamics simulations of the nano-scale room-temperature oxidation of aluminum single crystals
    A. Hasnaoui, O. Politano, J. M. Salazar, G. Aral, R. K. Kalia, A. Nakano, and P. Vashishta
    Surface Science 579, 47-57 (2005)
  35. Atomistic mechanisms of amorphization during nanoindentation of SiC: a molecular dynamics study
    I. Szlufarska, R. K. Kalia, A. Nakano, and P. Vashishta
    Physical Review B 71, 174113:1-11 (2005)
  36. Oxidation of aluminum nanoclusters
    T. J. Campbell, G. Aral, S. Ogata, R. K. Kalia, A. Nakano, and P. Vashishta
    Physical Review B 71, 205413:1-14 (2005)
  37. Strategic application of Asia-Pacific GRID for ultrascale materials simulations
    A. Nakano, R. K. Kalia, P. Vashishta, S. Ogata, S. Sekiguchi, Y. Tanaka, and K. Tsuruta
    Journal of the Japan Society of Mechanical Engineers 108 (1043), 181-183 (2005)
  38. Coupling atomistic and continuum length scales in heteroepitaxial systems: multiscale molecular- dynamics/finite-element simulations of strain relaxation in Si/Si3N4 nanopixels
    E. Lidorikis, M. E. Bachlechner, R. K. Kalia, A. Nakano, and P. Vashishta
    Physical Review B 72, 115338: 1-16 (2005)
  39. Brittle dynamic fracture of crystalline 3C-SiC via molecular dynamics simulation
    H. Kikuchi, A. Nakano, R. K. Kalia, P. Vashishta, P. S. Branicio, and F. Shimojo
    Journal of Applied Physics 98, 103524: 1-4 (2005)
  40. Effect of geometry on the stress relaxation in InAs/GaAs rectangular nano-mesas: multimillion- atom molecular dynamics simulations
    M. A. Makeev, R. K. Kalia, A. Nakano, P. Vashishta, and A. Madhukar
    Journal of Applied Physics 98, 114313: 1-8 (2005)
  41. Embedded divide-and-conquer algorithm on hierarchical real-space grids: parallel molecular dynamics simulation based on linear-scaling density functional theory
    F. Shimojo, R. K. Kalia, A. Nakano, and P. Vashishta
    Computer Physics Communications 167, 151-164 (2005)
  42. A systematic approach to composing and optimizing application workflows
    E. Deelman, A. Galstyan, Y. Gil, M. Hall, K. Lerman, A. Nakano, P. Vashista, and J. Saltz
    in Proceedings of the Workshop on Patterns in High Performance Computing (Urbana-Champaign, IL, May 6, 2005)
  43. History match and associated forecast uncertainty analysis - practical approaches using cluster computing
    J. L. Landa, R. K. Kalia, A. Nakano, K. Nomura, and P. Vashishta
    in Proceedings of the International Petroleum Technology Conference (Society of Petroleum Engineers, Richardson, TX, 2005) SPE 0946178
  44. Virtualization-aware application framework for hierarchical multiscale simulations on a Grid
    A. Nakano, R. K. Kalia, A. Sharma, P. Vashishta, S. Ogata, and F. Shimojo
    in Computational Methods in Large Scale Simulation, edited by K. Y. Lam and H. P. Lee (World Scientific, Singapore, 2005) pp. 229-243
  45. Multimillion atom molecular dynamics simulations of nanostructured materials and processes on parallel computers
    P. Vashishta, R. K. Kalia, and A. Nakano in Handbook on Materials Modeling, Vol. 39, edited by S. Yip (Springr, Berlin, Germany, 2005) sec 2.25

    46. 2004

  46. Atomistic mechanisms for wurtzite-to-rocksalt structural transformation in cadmium selenide under pressure
    F. Shimojo, S. Kodiyalam, I. Ebbsjö, R. K. Kalia, A. Nakano, and P. Vashishta
    Physical Review B 70, 184111: 1-6 (2004)
  47. Environmental effects of H2O on fracture initiation in silicon: a hybrid electronic-density- functional/molecular-dynamics study
    S. Ogata, F. Shimojo, R. K. Kalia, A. Nakano, and P. Vashishta
    Journal of Applied Physics 95, 5316-5323 (2004)
  48. Nanoindentation-induced amorphization in silicon carbide
    I. Szlufarska, R. K. Kalia, A. Nakano, and P. Vashishta
    Applied Physics Letters 85, 378-380 (2004)
  49. Short- and intermediate-range structural correlations in amorphous silicon carbide (a-SiC): a molecular dynamics study
    J. P. Rino, I. Ebbsjö, P. S. Branicio, R. K. Kalia, A. Nakano, and P. Vashishta
    Physical Review B 70, 045207: 1-11 (2004)
  50. Large-scale molecular dynamics simulations of alkanethiol self-assembled monolayers
    S. Vemparala, B. B. Karki, R. K. Kalia, A. Nakano, and P. Vashishta
    Journal of Chemical Physics 121, 4323-4330 (2004)
  51. Electric field induced switching of poly (ethylene glycol) (PEG) terminated self-assembled monolayers: a parallel molecular dynamics simulation
    S. Vemparala, R. K. Kalia, A. Nakano, and P. Vashishta
    Physical Review Letters 93, 203401:1-4 (2004)
  52. Multiple grains in nanocrystals: effect of initial shape and size on transformed structures under pressure
    S. Kodiyalam, P. K. Kalia, A. Nakano, and P. Vashishta
    Physical Review Letters 93, 203401:1-4(2004)
  53. Scalable and portable visualization of large atomistic datasets
    A. Sharma, R. K. Kalia, A. Nakano, and P. Vashishta
    Computer Physics Communications 163, 53-64 (2004)

    54. 2003

  54. Nanoindentation of silicon nitride: a multi-million atom molecular dynamics study
    P. Walsh, A. Omeltchenko, R. K. Kalia, A. Nakano, P. Vashishta, and S. Saini
    Applied Physics Letters 82, 118-120 (2003)
  55. Structural, mechanical, and vibrational properties of Ga1-xInxAs alloy: a molecular dynamics study
    P. S. Branicio, R. K. Kalia, A. Nakano, J. P. Rino, F. Shimojo, and P. Vashishta
    Applied Physics Letters 82, 1057-1059 (2003)
  56. Molecular dynamics study of structural, mechanical, and vibrational properties of crystalline and amorphous Ga1-xInxAs alloy
    P. S. Branicio, J. P. Rino, F. Shimojo, R. K. Kalia, A. Nakano, and P. Vashishta
    Journal of Applied Physics 94, 3840-3848 (2003)
  57. Multimillion atom molecular dynamics simulations of nanoparticles on parallel computers
    P. Vashishta, R. K. Kalia, and A. Nakano
    Journal of Nanoparticle Research 5, 119-135 (2003)
  58. Multiresolution atomistic simulations of dynamic fracture in nanostructured ceramics and glasses
    R. K. Kalia, A. Nakano, P. Vashishta, C. L. Rountree, L. Van Brutzel, and S. Ogata
    International Journal of Fracture 121, 71-79 (2003)
  59. InAs/GaAs square nanomesas: multimillion-atom molecular dynamics simulations on parallel computers
    X. Su, R. K. Kalia, A. Nakano, P. Vashishta, and A. Madhukar
    Journal of Applied Physics 94, 6762-6773 (2003)
  60. High-dimensional data acquisition, computing, and visualization II
    A. Nakano and J. X. Chen
    IEEE Computing in Science and Engineering 5 (5), 14-15 (2003)
  61. Immersive and interactive exploration of billion-atom systems
    A. Sharma, A. Nakano, R. K. Kalia, P. Vashishta, S. Kodiyalam, P. Miller, W. Zhao, X. Liu, T. J. Campbell, and A. Haas
    Presence: Teleoperators and Virtual Environments 12, 85-95 (2003); Best Paper of IEEE Virtual Reality 2002
  62. Large multidimensional data visualization for materials science
    A. Sharma, R. K. Kalia, A. Nakano, and P. Vashishta
    IEEE Computing in Science and Engineering 5 (2), 26-33 (2003)
  63. High-dimensional data acquisition, computing, and visualization
    J. X. Chen and A. Nakano
    IEEE Computing in Science and Engineering 5 (2), 12-13 (2003)
  64. Scalable and portable implementation of the fast multipole method on parallel computers
    S. Ogata, T. J. Campbell, R. K. Kalia, A. Nakano, P. Vashishta, and S. Vemparala
    Computer Physics Communications 153, 445-461 (2003)
  65. Scalability of a low-cost multi-Teraflop Linux cluster for high-end classical atomistic and quantum mechanical simulations
    H. Kikuchi, R. K. Kalia, A. Nakano, P. Vashishta, F. Shimojo, and S. Saini
    in Proceedings of the 2003 International Parallel and Distributed Processing Symposium (IEEE/ACM, Nice, France, 2003)
  66. Scalable multiresolution algorithms for classical and quantum molecular dynamics with applications to nanosystems (invited contribution)
    A. Nakano, T. J. Campbell, R. K. Kalia, S. Kodiyalam, S. Ogata, F. Shimojo, X. Su, and P. Vashishta
    in Handbook of Numerical Analysis, Volume X, Computational Chemistry, edited by C. Le Bris (Elsevier, Amsterdam, The Netherlands, 2003) pp. 639-666

    67. 2002

  67. Pressure induced structural transformation in gallium arsenide: a molecular-dynamics study
    J. P. Rino, A. Chatterjee, I. Ebbsjö, R. K. Kalia, A. Nakano, F. Shimojo, and P. Vashishta
    Physical Review B 65, 195206:1-5 (2002)
  68. Atomistic aspects of crack propagation in brittle materials: multimillion atom molecular dynamics simulations
    C. L. Rountree, R. K. Kalia, E. Lidorikis, A. Nakano, L. Van Brutzel, and P. Vashishta
    in Annual Review of Materials Research, Vol. 32, edited by D. R. Clarke and M. Rühle (Annual Reviews, Palo Alto, CA, 2002) pp. 377-400
  69. Scalable atomistic simulation algorithms for materials research
    A. Nakano, R. K. Kalia, P. Vashishta, T. J. Campbell, S. Ogata, F. Shimojo, and S. Saini
    Scientific Programming 10, 263-270 (2002); the Best Paper Award of IEEE/ACM SC01
  70. Hybrid quantum mechanical/molecular dynamics simulation on parallel computers: density functional theory on real-space multigrids
    S. Ogata, F. Shimojo, A. Nakano, P. Vashishta, and R. K. Kalia
    Computer Physics Communications 149, 30-38 (2002)
  71. Collaborative simulation Grid: multiscale quantum-mechanical/classical atomistic simulations on distributed PC clusters in the US and Japan
    H. Kikuchi, R. K. Kalia, A. Nakano, P. Vashishta, H. Iyetomi, S. Ogata, T. Kouno, F. Shimojo, K. Tsuruta, and S. Saini
    in Proceedings of Supercomputing 2002 (IEEE Computer Society, Los Alamitos, CA, 2002)

    72. 2001

  72. Grain boundaries in gallium arsenide nanocrystals under pressure: a parallel molecular-dynamics study
    S. Kodiyalam, R. K. Kalia, H. Kikuchi, A. Nakano, F. Shimojo and P. Vashishta
    Physical Review Letters 86, 55-58 (2001)
  73. Coupling length scales for multiscale atomistic-continuum simulations: atomistically-induced stress distributions in Si/Si3N4 nanopixels
    E. Lidorikis, M. E. Bachlechner, R. K. Kalia, A. Nakano, P. Vashishta, and G. Z. Voyiadjis
    Physical Review Letters 87, 086104:1-4 (2001)
  74. Structual transformation, amorphization, and fracture in nanowires: a multi-million atom molecular dynamics study
    P. Walsh, W. Li, R. K. Kalia, A. Nakano, P. Vashishta, and S. Saini
    Applied Physics Letters 78, 3328-3330 (2001)
  75. Million-atom molecular dynamics simulation of flat InAs overlayers with self-limiting thickness on GaAs nanomesas
    X. Su, R. K. Kalia, A. Madhukar, A. Nakano, and P. Vashishta
    Applied Physics Letters 78, 3717-3719 (2001)
  76. Critical lateral size for domain formation in InAs/GaAs square nanomesas: a multi-million-atom molecular dynamics study
    X. Su, R. K. Kalia, A. Madhukar, A. Nakano, and P. Vashishta
    Applied Physics Letters 79, 4577-4579 (2001)
  77. Recent progress in nanomaterials simulations
    H. Iyetomi, S. Ogata, H. Kikuchi, F. Shimojo, K. Tsuruta, A. Nakano, R. K. Kalia, and P. Vashishta,
    Material Integration (Kyoto) 14 (1), 3-8 (2001)
  78. Multimillion atom simulation of materials on parallel computers - nanopixel, interfacial fracture, nanoindentation, and oxidation
    P. Vashishta, M. E. Bachlechner, A. Nakano, T. J. Campbell, R. K. Kalia, S. Kodiyalam, S. Ogata, F. Shimojo, and P. Walsh
    Applied Surface Science 182, 258-264 (2001)
  79. Multiscale simulation of nanosystems
    A. Nakano, M. E. Bachlechner, R. K. Kalia, E. Lidorikis, P. Vashishta, G. Z. Voyiadjis, T. J. Campbell, S. Ogata, and F. Shimojo
    IEEE Computing in Science and Engineering 3 (4), 56-66 (2001)
  80. Hybrid finite-element/molecular-dynamics/electronic-density-functional approach to materials simulations on parallel computers
    S. Ogata, E. Lidorikis, F. Shimojo, A. Nakano, P. Vashishta, and R. K. Kalia
    Computer Physics Communications 138, 143-154 (2001)
  81. Linear-scaling density-functional-theory calculations of electronic structure based on real-space grids: design, analysis, and scalability test of parallel algorithms
    F. Shimojo, R. K. Kalia, A. Nakano, and P. Vashishta
    Computer Physics Communications 140, 303-314 (2001)
  82. Scalable atomistic simulation algorithms for materials research
    A. Nakano, R. K. Kalia, P. Vashishta, T. J. Campbell, S. Ogata, F. Shimojo, and S. Saini
    in Proceedings of Supercomputing 2001 (ACM, New York, NY, 2001)

    83. 2000

  83. Stress domains in Si(111)/Si3N4(0001) nanopixel - 10 million-atom molecular dynamics simulations on parallel computers
    A. Omeltchenko, M. E. Bachlechner, A. Nakano, R. K. Kalia, P. Vashishta, I. Ebbsjö, A. Madhukar, and P. Messina
    Physical Review Letters 84, 318-321 (2000)
  84. Dislocation emission at silicon/silicon nitride interface - a million atom molecular dynamics simulation on parallel computers
    M. E. Bachlechner, A. Omeltchenko, A. Nakano, R. K. Kalia, P. Vashishta, I. Ebbsjö, and A. Madhukar
    Physical Review Letters 84, 322-325 (2000)
  85. Molecular dynamics simulation of pressure induced structural transformation in silicon carbide
    F. Shimojo, I. Ebbsjö, R. K. Kalia, A. Nakano, J. P. Rino, and P. Vashishta
    Physical Review Letters 84, 3338-3341 (2000)
  86. Sintering, structure and mechanical properties of nanophase SiC: a molecular-dynamics and neutron scattering study
    A. Chatterjee, R. K. Kalia, C.-K. Loong, A. Nakano, A. Omeltchenko, K. Tsuruta, P. Vashishta, M. Winterer, and S. Klein
    Applied Physics Letters 77, 1132-1134 (2000)
  87. Amorphization and anisotropic fracture dynamics during nanoindentation of silicon nitride - a multi-million atom molecular dynamics study
    P. Walsh, R. K. Kalia, A. Nakano, P. Vashishta, and S. Saini
    Applied Physics Letters 77, 4332-4334 (2000)
  88. Topology of amorphous gallium arsenide on intermediate length scales: a molecular dynamics study
    I. Ebbsjö, R. K. Kalia, A. Nakano, J. P. Rino, and P. Vashishta
    Journal of Applied Physics 87, 7708-7711 (2000)
  89. Role of atomic charge transfer on sintering of TiO2 nanoparticles: variable-charge molecular dynamics
    S. Ogata, H. Iyetomi, K. Tsuruta, F. Shimojo, A. Nakano, R. K. Kalia, and P. Vashishta
    Journal of Applied Physics 88, 6011-6015 (2000)
  90. Multimillion atom simulations of nanostructured materials on parallel computers - sintering and consolidation, fracture, and oxidation
    P. Vashishta, M. E. Bachlechner, T. J. Campbell, R. K. Kalia, H. Kikuchi, S. Kodiyalam, A. Nakano, S. Ogata, F. Shimojo, and P. Walsh
    Progress of Theoretical Physics Supplement 138, 175-190 (2000)
  91. A scalable molecular-dynamics-algorithm suite for materials simulations: design-space diagram on 1,024 Cray T3E processors
    F. Shimojo, T. J. Campbell, R. K. Kalia, A. Nakano, P. Vashishta, S. Ogata, and K. Tsuruta
    Future Generation Computer Systems 17, 279-291 (2000)
  92. Multiresolution algorithms for massively parallel molecular dynamics simulations of nanostructured materials
    R. K. Kalia, T. J. Campbell, A. Chatterjee, A. Nakano, P. Vashishta, and S. Ogata
    Computer Physics Communications 128, 245-259 (2000)
  93. Scalable I/O of large-scale molecular-dynamics simulations: a data-compression algorithm
    A. Omeltchenko, T. J. Campbell, R. K. Kalia, X. Liu, A. Nakano, and P. Vashishta
    Computer Physics Communications 131, 78-85 (2000)
  94. Large-scale atomistic modeling of nanoelectronic structures
    A. Nakano, M. E. Bachlechner, P. Branicio, T. J. Campbell, I. Ebbsjö, R. K. Kalia, A. Madhukar, S. Ogata, A. Omeltchenko, J. P. Rino, F. Shimojo, P. Walsh, and P. Vashishta
    IEEE Transactions on Electron Devices 47, 1804-1810 (2000)
  95. Atomistic simulations of nanostructures
    A. Nakano, R. K. Kalia, and P. Vashishta
    Solid State Physics (Tokyo) 35, 1-12 (2000)

    96. 1999

  96. Structural correlations and mechanical behavior in nanophase silica glasses
    T. J. Campbell, R. K. Kalia, A. Nakano, F. Shimojo, K. Tsuruta, and P. Vashishta
    Physical Review Letters 82, 4018-4021 (1999)
  97. Dynamics of oxidation of aluminum nanoclusters using variable charge molecular-dynamics simulations on parallel computers
    T. J. Campbell, R. K. Kalia, A. Nakano, P. Vashishta, S. Ogata, and S. Rodgers
    Physical Review Letters 82, 4866-4869 (1999)
  98. Dynamic fracture analysis
    P. Vashishta and A. Nakano
    IEEE Computing in Science & Engineering 1 (5), 20-23 (1999)
  99. Large-scale atomistic simulation of dynamic fracture
    P. Vashishta, R. K. Kalia, and A. Nakano
    IEEE Computing in Science & Engineering 1 (5), 56-65 (1999)
  100. Variable-charge interatomic potentials for molecular-dynamics simulations of TiO2
    S. Ogata, H. Iyetomi, K. Tsuruta, F. Shimojo, R. K. Kalia, A. Nakano, and P. Vashishta
    Journal of Applied Physics 86, 3036-3041 (1999)
  101. Parallel molecular dynamics simulations of high temperature ceramics
    A. Chatterjee, T. Campbell, R. K. Kalia, A. Nakano, A. Omeltchenko, K. Tsuruta, and P. Vashishta
    Journal of the European Ceramic Society 19, 2257-2264 (1999)
  102. Structural correlations at Si/Si3N4 interface and atomic stress in Si/Si3N4 nanopixels--10 million-atom molecular dynamics simulation on parallel computers
    M. E. Bachlechner, R. K. Kalia, A. Nakano, A. Omeltchenko, P. Vashishta, I. Ebbsjö, A. Madhukar, and G.-L. Zhao
    Journal of the European Ceramic Society 19, 2265-2272 (1999)
  103. Multiresolution load balancing in curved space: the wavelet representation
    A. Nakano
    Concurrency: Practice and Experience 11, 343-353 (1999)
  104. A rigid-body based multiple time-scale molecular dynamics simulation of nanophase materials
    A. Nakano
    The International Journal of High Performance Computing Applications 13, 154-162 (1999)
  105. Scalable molecular-dynamics, visualization, and data-management algorithms for materials simulations
    A. Nakano, R. K. Kalia, and P. Vashishta
    IEEE Computing in Science & Engineering 1 (5), 39-47 (1999)
  106. Physics computing
    A. Nakano
    in Encyclopedia of Electrical and Electronics Engineering, Vol. 16, edited by J. G. Webster (John Wiley & Sons, New York, 1999) pp. 420-426

    107. 1998

  107. Multimillion-atom molecular dynamics simulation of atomic level stresses in Si(111)/Si3N4(0001) nanopixels
    M. E. Bachlechner, A. Omeltchenko, A. Nakano, R. K. Kalia, P. Vashishta, I. Ebbsjö, A. Madhukar, and P. Messina
    Applied Physics Letters 72, 1969-1971 (1998)
  108. Dynamics of consolidation and crack growth in nanocluster-assembled amorphous silicon nitride
    K. Tsuruta, A. Nakano, R. K. Kalia, and P. Vashishta
    Journal of the American Ceramics Society 81, 433-436 (1998)
  109. Atomistic simulation of nanostructured materials using parallel multiresolution algorithms
    A. Nakano, M. E. Bachlechner, T. J. Campbell, R. K. Kalia, A. Omeltchenko, K. Tsuruta, P. Vashishta, S. Ogata, I. Ebbsjö, and A. Madhukar
    IEEE Computational Science & Engineering 5 (4), 68-78 (1998)
  110. Multilevel algorithms for large-scope molecular dynamics simulations of nanostructures on parallel computers
    A. Nakano, R. K. Kalia, and P. Vashishta
    VLSI Design 8 (1-4), 123-128 (1998)
  111. Structure and mechanical failure in nanophase silicon nitride: large-scale molecular-dynamics simulations on parallel computers
    A. Omeltchenko, A. Nakano, K. Tsuruta, R. K. Kalia, and P. Vashishta
    in Advances in Metal and Semiconductor Clusters, Vol. IV: Cluster Materials, edited by M. Duncan (JAI Press, Stamford, CN, 1998) pp. 263-298

    112. 1997

  112. Morphology of pores and interfaces and mechanical behavior of nanocluster-assembled silicon nitride ceramic
    R. K. Kalia, A. Nakano, K. Tsuruta, and P. Vashishta
    Physical Review Letters 78, 689-692 (1997)
  113. Role of ultrafine microstructures in dynamic fracture in nanophase silicon nitride
    R. K. Kalia, A. Nakano, A. Omeltchenko, K. Tsuruta, and P. Vashishta
    Physical Review Letters 78, 2144-2147 (1997)
  114. An adaptive curvilinear-coordinate approach to dynamic load balancing of parallel multi-resolution molecular dynamics
    A. Nakano and T. J. Campbell
    Parallel Computing 23, 1461-1478 (1997)
  115. Parallel multilevel preconditioned conjugate-gradient approach to variable-charge molecular dynamics
    A. Nakano
    Computer Physics Communications 104, 59-69 (1997)
  116. Fuzzy clustering approach to hierarchical molecular dynamics simulation of multiscale materials phenomena
    A. Nakano
    Computer Physics Communications 105, 139-150 (1997)
 
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