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Applied Computing for Scientific Discovery
Applied Computing for Scientific Discovery Group

Publications and Patents

  1. A Comparison of Spin Exchange and Cellular Automaton Models for Diffusion-controlled Reactions,  A. Canning and  M. Droz, Physica D, 45, p285 (1990).
  2. Partially Connected Models of Neural Networks , A. Canning and E Gardner, J. Phys. A21, p3275 (1988).
  3. A Class of Long-range Ising Spin Models Described by Curie-Weiss Mean Field Theory, A. Canning, Physica A, 185, p254 (1992).
  4. Re-entrant Spin Glass Behaviour in the Replica-symmetric Solution of the Hopfield Neural Network Model, J-P. Naef and A. Canning, J. Phys 1, France 2, p247. (1992).
  5. Saddle-point Mean-field Theory for Long-range Ising Spin Models in Terms of the Eigenvalues and Eigenvectors of the Interaction Matrix, A. Canning, J. Phys. A 25, p4723 (1992)
  6. Phase Diagrams and the Instability of the Spin Glass States for the Diluted Hopfield Neural Network Model, A. Canning and J-P. Naef, J. Phys 1, France 2, p1791. (1992).
  7. Generalized Long-range Ferromagnetic Ising Spin Models , A. Canning, J. Phys. A 26, p3029 (1993).
  8. A mean-field Approach for Inhomogeneous Spin-glass Models , A. Canning and B.M. Forrest, Europhys. Lett. 21(9) p879 (1993).
  9. Learning and Memory Properties in Fully Connected Networks , A.D.Bruce, A. Canning, B. Forrest, E Gardner and D.J. Wallace, Proc. Conf. on Neural Networks for Computing, Snowbird, UT. (AIP Conf. Proc. 151) p65 (1986).
  10. Neural Network Models with Partial Connectivity , A. Canning, Proc. Neuro 88 Conf. E.S.P.C.I., Paris, Eds. L. Personnaz and G. Dreyfus., (I.D.S.E.T) p285 (1989).
  11. Monte Carlo Study on the CM2 of the Field-Induced Interface in the Two-dimensional Ising Model , A. Canning and M. Robert, Published in the proceedings of the reunion of the Swiss physical Society, Basel (1992).
  12. Superdecode table-look-up for Monte Carlo Simulations on Parallel Machines , A. Canning and S.F. Reddaway, Geneva University preprint number UGVA/DPT 1992/05-764 (1992).
  13. O(N) Tight Binding Molecular Dynamics on the T3D , A. Canning, A. De Vita, G. Galli, F. Mauri and R. Car, Supercomputing Review EPFL 7, 10 (1994).
  14. Dynamique Moleculaire Quantique sur Ordinateur Massivement Parallel , A. De Vita, A. Canning, G. Galli, F Gygi, F. Mauri and R. Car, Supercomputing Review EPFL 6, 22 (1994).
  15. Quantum Molecular Dynamics on Massively Parallel Computers , A. Canning, A. De Vita, G. Galli, F Gygi, F. Mauri and R. Car, Cray User Group, 1994 Fall Proceedings, Tours, France, p18 (1994).
  16. A Microscopic Model for Surface-induced Diamond to Graphite Transitions , A. De Vita, G. Galli, A. Canning and R. Car, Nature V379, N6565, 523 (1996).
  17. Graphitisation of Diamond (111) Studied by First Principles Molecular Dynamics , A. De Vita, G. Galli, A. Canning and R. Car, Applied Surface Science 104/105, p297 (1996).
  18. O(N) Tight Binding Molecular Dynamics on Massively Parallel Computers , A. Canning, G. Galli, F. Mauri, A. De Vita and R. Car, Computer Phys. Communs. 94, 89 (1996).
  19. Quantum Simulations Using Linear Scaling Methods: Clusters on Surfaces , G. Galli, F. Mauri, A. Canning, In "Frontiers in Materials Modelling and Design" Kalpakkam 96, Publ. by Springer Verlag GmbH. (1996)
  20. Carbon Superatom Thin Films , A. Canning, G. Galli and J. Kim, Phys. Rev. Lett. Vol 78, 23, p4442, (1997).
  21. Extended Si (311) Defects , J. Kim, J.W. Wilkins, F.S. Kahn and A. Canning, Phys. Rev. B, Vol 55, 24, p16186, (1997).
  22. Disordered and Ordered C28 Solids , J. Kim, G. Galli, J.W. Wilkins and A. Canning, Journal of Chem. Phys., Vol 108, 6, p2631 (1998).
  23. Large Scale Quantum Simulations Using Tight Binding Hamiltonians and Linear Scaling Methods , G. Galli, J. Kim, A. Canning and R. Haerle, in "Tight-binding Approach to Computational Materials Science" Eds. P. Turchi, A Gonis and L. Colombo, MRS (1998)
  24. Assembling Small Fullerenes: A Molecular Dynamics Study , G. Galli, A. Canning and J. Kim. in "Covalently Bonded Disordered Thin-film Materials" Eds. M.P. Siegal, J.E. Jaskie, W. Milne and D. McKenzie, MRS (1998)
  25. Prediction of a Strain-induced Conduction-band Minimum in Embedded Quantum Dots , A.J. Williamson, A. Zunger and A. Canning, Phys. Rev. B, Vol 57, 8, R4253 (1998)
  26. High Performance First Principles Method for Complex Magnetic Properties , B. Ujfalussy, X. Wang, X. Zhang, D.M.C. Nicholson, W.A. Shelton, G.M. Stocks, A. Canning, Y. Wang and B.L. Gyorffy. First Place Gordon Bell Prize at SC98 Orlando. Proc. of SC98, Orlando, Florida, (1998).
  27. A New Lanczos Method for Electronic Structure Calculations , K. Wu, A. Canning and H.D. Simon, Proc. of SC98, Orlando, Florida, (1998).
  28. Towards a constrained local moment model for first principles spin dynamics , G.M. Stocks, B. Ujfalussy, X. Wang, X. Zhang, D.M.C. Nicholson, W.A. Shelton, A. Canning, Y. Wang and B.L. Gyorffy. Philos. Mag. B 78, 5/6, p665 (1998)
  29. Thick-restart Lanczos Method for Electronic Structure Calculations , K. Wu, A. Canning, H.D. Simon and L-W Wang, Journal of Computational Physics, 154, 156 (1999).
  30. High Performance First Principles Method for Complex Magnetic Properties: Breaking the Tflop Barrier. , B. Ujfalussy, X. Wang, X. Zhang, D.M.C. Nicholson, W.A. Shelton, G.M. Stocks, A. Canning, Y. Wang and B.L. Gyorffy. Proc. of the CUG meeting, Minneapolis, (1999).
  31. Parallel Empirical Pseudopotential Electronic Structure Calculations for Million Atom Systems. , A. Canning, L.W. Wang, A Williamson and A. Zunger, Journal of Computational Physics 160,p29 (2000).
  32. Structure and energy of the 90 degree partial dislocation in diamond: a combined ab initio and elastic theory analysis. , X. Blase, K. Lin, A. Canning, S.G. Louie, D.C. Chrzan, Phys. Rev. Lett. 84, p5780 (2000)
  33. Parallelization of the FLAPW Method , A. Canning, W. Mannstadt and A.J. Freeman, Computer Physics Communications 130 p233 (2000).
  34. High Performance Spin Dynamics Studies of the Magnetic Structure of FeMn Alloys and FeMn/Permalloy In terfaces , A. Canning et al. Proc. of SC2001, Denver, Colorado (2001)
  35. Thomas-Fermi charge mixing for obtaining self-consistency in density functional calculations , D. Raczkowski, A. Canning and L.W. Wang, Phys. Rev. B Vol. 64 121101(R) (2001).
  36. On the Magnetic Structure of gamma-FeMn alloys , G.M. Stocks, W.A. Shelton, T.C. Shultess, B. Ujfalussy, A. Canning, Journal of Applied Physics 91, (10), 7355, (2002)
  37. The Quantization Condition of Quantum-well States in Cu/Co(001) , J.M. An, D. Raczkowski, L-W. Wang, A. Canning et al., Phys. Rev. B68, 045419 (2003)
  38. Parallel multi-teraflops studies of the magnetic structure of FeMn alloys , A. Canning,B. Ujfalussy, T.Schulthess, X.-G. Zhang et al. Proceedings of the IPDPS03 Conference, Nice, France (2003)
  39. Evaluation of Cache-based Superscalar and Cacheless Vector Architectures for Scientific Computation , L. Oliker, A. Canning, J. Carter et al. Proceedings of Supercomputing 2003, Phoenix (2003)
  40. Multi-teraflops studies of the magnetic structure of FeMn alloys and interfaces , A. Canning, B. Ujfalussy, T.Schulthess, X.-G. Zhang et al, Parallel and Distributed Scientific and Engineering Computing, Published by Nova Science. (2003)
  41. A Performance Evaluation of the Cray X1 for Scientific Applications , L. Oliker, A. Canning, J. Carter et al. Lecture Notes in Computer Science, 3402 (2004)
  42. Cache-based Superscalar and Cacheless Vector Architectures for Scientific Computation , L. Oliker, A. Canning, J. Carter et al. Concurreny and Computation: Practice and Experience, published by Wiley (2004)
  43. NMR chemical shifts in amino acids: effect of environments, electric field and amine group rotation, Y. Yoon, B.G. Pfrommer, S.G. Louie and A. Canning, Solid State Communications, 131, 1 p15, (2004)
  44. Scientific Computations on Modern Parallel Vector Systems, , L. Oliker, A. Canning, J. Carter, J. Shalf, S. Ethier, Proccedings of SC04, (2004)
  45. National facility for advanced computational science: A sustainable path to scientific discovery, Horst Simon, William Kramer, William Saphir, John Shalf, David Bailey, Leonid Oliker, Andrew Canning ...., DOE publication, eschloarship.org (2004)
  46. Evaluation of leading scalar and vector architectures for scientific computations , H. Simon, L. Oliker, A. Canning et al. Journal of the Earth Simulator (2005)
  47. Scaling first-principles plane-wave codes to thousands of processors , A. Canning and D. Raczkoski, Computer Physics Communications, 169, p449 (2005)
  48. Leading computational methods on scalar and vector HEC platforms, L Oliker, J Carter, M Wehner, A Canning, S Ethier, A Mirin, D Parks .. 
    Proceedings of the 2005 ACM/IEEE conference on Supercomputing (2005)
  49. Comparison of nonlinear conjugate-gradient methods for computing the electronic properties of nanostructure architectures , S. Tomov, J. Langou, A. Canning, L.W. Wang, J. Dongarra Springer's Lecture Notes in Computer Science", ICCS, vol.3, 317 (2005)
  50. Performance evaluation of the SX-6 vector architecture for scientific applications, Leonid Oliker, Andrew Canning, Jonathan Carter, John Shalf, David Skinner .. ,Concurrency and Computation: Practice and Experience, John Wiley & Sons, Ltd, p69, (2005)
  51. NanoPSE:A Nanoscience Problem Solving Environment for Atomistic Electronic Structure of Semiconductor Nanostructures , W. B. Jones, G. Bester, A. Canning et. al. Journal of Physics: Conference Series 16, 277 (2005)
  52. Conjugate-gradient eigenvalue solvers in computing electronic properties of nanostructure architectures , S. Tomov, J. Langou, A. Canning, L.W. Wang, J. Dongarra Int. J. Comp. Sci. Eng. Vol 2, 314 (2006)
  53. Non-free-electron momentum and thickness-dependent evolution of quantum well states in the Cu/Co/Cu (001) system , E. Rotenberg, Y.Z. Wu, J.M. Ann, M.A. Van Hove, A. Canning, L.W. Wang, Z.Q. Qiu, Phys. Rev. B 73, 75426 (2006)
  54. Predicting the electronic properties of 3D, million atom semiconductor nanostruture architectures , A. Zunger A. Canning, L.W. Wang et al. Journal of Physics 46, 292 (2006)
  55. Scientific Application Performance on Candidate PetaScale Platforms (Winner of best application paper) , L. Oliker, A. Canning, J. Carter Proceedings of IPDPS07 conference (2007)
  56. Scientific Application Performance on Leading Scalar and Vector Supercomputing Platforms, L. Oliker, A. Canning, J. Carter and S. Ethier, Int. J. of High Performance Computing, (2007)
  57. State-of-the-art eigensolvers for electronic structure calculations of large scale nanosystems , C. Voemel, O Marques, A. Canning, L.W. Wang, J. Dongarra, J. Comp. Phys. 227, 7113 (2007)
  58. Electronic structure studies and predictions for new Ce-doped gamma detector materials A. Canning, A. Chaudhry, L.-W. Wang, R. Boutchko, S. E. Derenzo, and M. J. Weber IEEE Nuclear Science Symp. Conf. Rec., 2007, pp. 2466-2468 (2007)
  59. Performance Characteristics of Potential Petascale Scientific Applications , L. Oliker, J. Shalf, J. Carter and A. Canning, Petascale Computing: Algorithms and Applications, Chapman and Hall, CRC press (2008)
  60. Effects of semi-core d states in the screened exchange density functional method , B-H Lee, L.W. Wang, A. Canning, J. Appl, Phys, 103, 113713 (2008)
  61. Design and Implementation of a Facility for Discovering New Scintillator Materials S. Derenzo, M. Boswell, R. Boutchko A. Canning et al. IEEE transactions on nuclear science, vol 55, p1458 (2008)
  62. Scalable Parallel 3d FFTs for Electronic Structure Codes A. Canning Springer Series, Lecture Notes in computer Science, 5336 p280, (2008)
  63. New Eigensolvers for Large Scale Nanoscience Simulations A. Canning, J. Dongarra, J. Langou, O. Marques, S. Tomov, C. Voemel, and L.-W. Wang Journal of Physics, 125 012074 (2008)
  64. Interior State Computation of Nanostructures A. Canning, J. Dongarra, J. Langou, O. Marques, S. Tomov, C. Voemel, and L.-W. Wang proceedings of Para08, Norway (2009)
  65. First-Principles Studies and Predictions for New Ce doped Gamma Detector Materials A. Canning, A. Chaudhry R. Boutchko and S. E. Derenzo IEEE transaction on nuclear science, Vol 53, 3 p944 (2009)
  66. Tuning of 3 Dimensional Fast Fourier Transforms on the Cray XT4 M. Gajbe, A. Canning, J. Shalf, L-W Wang Proceedings of Cray User Group Conference, Atlanta, March (2009)
  67. First principles calculations for Ce-doped rare-earth oxyhalides REOX (RE = Y , La; X = F, Cl, Br, I) for Gamma Detector Materials A. Chaudhry, A. Canning, R. Boutchko, S. E. Derenzo and N. Gronbech-Jensen to appear, IEEE transaction on nuclear science, Vol 53, 3, p949 (2009)
  68. Cerium Activated Scintillation in Yttrium Halides: First Principles Theory and Prediction R. Boutchko, A. Chaudhry, A. Canning et. al. to appear, IEEE transaction on nuclear science, Vol 53, 3, p977 (2009)
  69. Eu2+-doped Ba2CsI5, a new high-performance scintillator E. D. Bourret-Courchesne, G. Bizarri, R. Borade, Z. Yan, S. M. Hanrahan, G. Gundiah, A. Chaudhry, A. Canning, and S. E. Derenzo Nucl. Instrum. Methods Phys. Res. A 612, 138 (2009)
  70. A Comparison of Different Communication Structures for Scalable Three Dimensional FFTs in First Principles Codes A. Canning, J. Shalf, H Wassermann and M. Gajbe Parallel Computing: From Multicores and GPUs to Petascale, IOS Press, B. Chapman (Eds.) (2010)
  71. A theoretical study of the relative importance of chemical and geometric effects for Ce-based scintillation in La and Y aluminum perovskites, Rostyslav Boutchko, Andrew Canning, Anurag Chaudhry, Stephen Derenzo, Nuclear Science Symposium Proceedings (NSS/MIC), 2010 IEEE p275 (2010)
  72. Scintillation Properties of Eu2+ Activated Barium Fluoroiodide G. Gundiah, A. Canning et. al. IEEE transactions on nuclear science. 57. No. 3. (2010).
  73. New Scintillators Discovered by High-Throughput Screening Stephen Derenzo, Edith Bourret-Courchesne, Gregory Bizarri, Ramesh Borade, Rostyslav Boutchko, Andrew Canning et. al. Nucl. Instr. and Meth. A, doi:10.1016/j.nima.2010.09.156 (2010).
  74. First-principles studies of Ce-doped RE2M2O7 (RE=Y, La; M = Ti, Zr, Hf): A class of non-scintillators A. Chaudhry, A, Canning, R. Boutchko, M. Weber, N. Gronbech-Jensen and S. Derenzo Journal of Applied Physics, vol 109, pp 083708 (2011).
  75. First principles studies of luminescence in Ce doped inorganic scintillators A. Canning, A. Chaudhry, R. Boutchko and N. Gronbech-Jensen Phys. Rev. B 83, 125115 (2011).
  76. A Hybrid MPI/OpenMP 3d FFT for Plane Wave First-principles Materials Science Codes A. Canning, J. Shalf, N.J. Wright, S. Anderson and M. Gajbe Proceedings of CSC12 Conference (2012).
  77. Experimental and Theoretical Studies of Donor-Acceptor Scintillation from PbI2,  S. Derenzo, G. Zhang, A. Canning, E. Bourret-Courchesne, Journal of Luminescence 134, 28-34 (2013)
  78. Shallow impurity level calculations in semiconductors using ab initio methods Gaigong Zhang, Andrew Canning, Niels Gronbech-Jensen, S. Derenzo, L-W Wang, Submitted to Physical Review Letters 110 (16), 166404 (2013)
  79. Toward Equatorial Planarity about Uranyl: Synthesis and Structure of Tridentate Nitrogen-Donor (UO2)2+ Complexes, Roy Copping, Byoungseon Jeon, C Das Pemmaraju, Shuao Wang, Simon J Teat, Markus Janousch, Tolek Tyliszczak, Andrew Canning, Niels Grønbech-Jensen, David Prendergast, David K Shuh, Inorganic chemistry 53 (5), 2506-2515 (2014)
  80. First-principles study of luminescence in Eu 2+-doped inorganic scintillators, A Chaudhry, R Boutchko, S Chourou, G Zhang, N Grønbech-Jensen, A Canning, Physical Review B 89 (15), 155105 (2014)
  81. Bonding and Charge Transfer in Nitrogen-Donor Uranyl Complexes: Insights from NEXAFS Spectra, CD Pemmaraju, Roy Copping, Shuao Wang, Markus Janousch, Simon J Teat, Tolek Tyliszcak, Andrew Canning, David K Shuh, David Prendergast, Inorganic chemistry 53 (21), 11415-11425 (2014)
  82. Vacancy formation energies in metals: A comparison of MetaGGA with LDA and GGA exchange~@~Scorrelation functii
    onals, Bharat Medasani, Maciej Haranczyk, Andrew Canning, Mark Asta, Computational Materials Science 101, 96-107 (2015)
  83. Bright and ultra-fast scintillation from a semiconductor, Stephen E Derenzo, Edith Bourret-Courshesne, Gregory Bizarri, Andrew Canning, Nuclear Instruments and Methods in Physics Research, 805, 36 (2016)
  84. Coordination characteristics of uranyl BBP complexes: insights from an electronic structure analysis, Pemmaraju, Chaitanya; Copping, Roy; Smiles, Danil; Shuh, David; Gronbech-Jensen, Niels; Prendergast, D.; Canning, Andrew, submitted to ACS (2016)
  85. PyCDT: A Python toolkit for modeling point defects in semiconductors and insulators, Danny Broberg, Bharat Medasani, Nils Zimmermann, Andrew Canning, Maciej Haranczyk, Mark Asta, Geoffroy Hautier, submitted, arXiv preprint arXiv:1611.07481 (2016)
  86. First-principles electronic structure studies of Ce/Pu-hydroxypyrone complexes, Canning, Andrew; Jeon, Byoungseon; Gronbech-Jensen, Niels; Szigethy, Géza; Raymond, Kenneth; Shuh, David, submitted JCC (2016)
  87. Predicting defect behavior in B2 intermetallics by merging ab initio modeling and machine learning, Bharat Medasani, Anthony Gamst, Hong Ding, Wei Chen, Kristin Persson, Mark Asta, Andrew Canning, and Maciej Haranczyk, accepted for publication in npj Computational Materials (2016)

Patents:

  1. Novel Lanthanide doped barium mixed halide scintillators Stephen Hanrahan, Gautam Gundiah, Gregory Bizarri, Anurag Chaudhry, Andrew Canning, Edith Bourret-Courchesne, Stephen Derenzo WO Patent 2010129926  (2010)
  2. Novel Lanthanide Doped Strontium-Barium Halide Scintillators, Gregory Bizarri, Edith Bourret-Courchesne, Stephen E Derenzo, Ramesh B Borade, Gautam Gundiah, Zewu Yan, Stephen M Hanrahan, Anurag Chaudhry, Andrew Canning   US Patent application 13272152 (2011)
  3. Lanthanide doped strontium-barium cesium halide scintillators, Gregory Bizarri, Edith Bourret-Courchesne, Stephen E Derenzo, Ramesh B Borade, Gautam Gundiah, Zewu Yan, Stephen M Hanrahan, Anurag Chaudhry, Andrew Canning, US Patent 9,053,832 (2015)
Last edited: 02/05/2019
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