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Andrew Canning
Andrew
Canning
Affiliate Retiree
Previously: Professor (Adjunct) Chemical Engineering and Materials Science Dept. UC Davis.
Andrew Canning obtained his PhD in Computational Physics on disordered magnetic systems from Edinburgh University. After that he moved to Switzerland as a postdoc to work in Prof. Enz's group with M. Droz at Geneva University and then a staff position in Prof. Car's group at the EPFL(IRRMA) paid by Cray Research where he focused on first-principles electronic structure methods based on the Car-Parrinello approach. After working in Prof. Car's group for three years with G. Galli and F. Mauri he came to work at LBNL in 1998 and was a staff scientist in the Computational Chemistry, Materials and Climate group. His research has focused on the development of new computational and mathematical methods for first principles calculations particularly parallel algorithms for large scale parallel computers. He has worked on and contributed to the materials science codes: PARATEC, PEtot, PEscan, FLAPW, LSMS and BerkeleyGW. He has also worked in many application areas ranging from complex magnetic systems, nanostructures to actinide/lanthanide materials and gamma ray detectors. He is a reviewer for many physics and computational science journals and served on many technical committees for conferences such as SC and IPDPS. He was a Professor (adjunct) at UC Davis where he taught a graduate course on quantum molecular modeling.
Major Awards:
Gordon Bell Prize Performance 1998
Smithsonian Laureate (Computerworld) 2000
Gordon Bell Prize (Honorable Mention) 2001
Best Paper Award IPDPS conference 2007
Elected Fellow of the American Physical Society in the Division of Computational Physics 2014
Present postdocs and Ph.D. students:
Alumni postdocs and Ph.D. students: David Raczkowski, Joonhee An, Christof Voemel, Byounghak Lee, Anurag Chaudhry (Student, UC Davis), Manisha Gajbe (Student, GIT), Byoungseon Jeon (UC Davis), Gaigong Zhang (Student, UC Davis, LSD), Slim Chourou (CRD), Bharat Medasani, Sri (Das) Pemmaraju, Doru Thom Popovici (LBL), Mauro Del Ben (LBL), Shivani Srivastava (UC Berkeley, LBL)
Full List of Publications and Patents
Citations and h-index
Links to downloadable versions of recent publications:
Journal Articles
M. Del Ben, F.H. da Jornada, A. Canning, N. Wichmann, K. Raman, R. Sasanka, C. Yang, S.G. Louie, J. Deslippe, "Large-scale GW calculations on pre-exascale HPC systems", Computer Physics Communications, 2019, 235:187-195, doi: 10.1016/j.cpc.2018.09.003
D. Broberg, B. Medasani, N.E.R. Zimmermann, G. Yu, A. Canning, M. Haranczyk, M. Asta, G. Hautier, "PyCDT: A Python toolkit for modeling point defects in semiconductors and insulators", Computer Physics Communications, 2018, 226:165-179, doi: 10.1016/j.cpc.2018.01.004
C.D. Pemmaraju, R. Copping, D.E. Smiles, D.K. Shuh, N. Grønbech-Jensen, D. Prendergast, A. Canning, "Coordination Characteristics of Uranyl BBP Complexes: Insights from an Electronic Structure Analysis", ACS Omega, 2017, 2:1055-1062, doi: 10.1021/acsomega.6b00459
S.E. Derenzo, E. Bourret-Courshesne, G. Bizarri, A. Canning, "Bright and ultra-fast scintillation from a semiconductor?", Nuclear Instruments and Methods in Physics Research, Section A: Accelerators, Spectrometers, Detectors and Associated Equipment, 2016, 805:36-40, doi: 10.1016/j.nima.2015.07.033
B. Medasani, A. Gamst, H. Ding, W. Chen, K.A. Persson, M. Asta, A. Canning, M. Haranczyk, "Predicting defect behavior in B2 intermetallics by merging ab initio modeling and machine learning", npj Computational Materials, 2016, 2, doi: 10.1038/s41524-016-0001-z
B. Medasani, M. Haranczyk, A. Canning, M. Asta, "Vacancy formation energies in metals: A comparison of MetaGGA with LDA and GGA exchange-correlation functionals", Computational Materials Science, 2015, 101:96-107, doi: 10.1016/j.commatsci.2015.01.018
R. Copping, B. Jeon, C.D. Pemmaraju, S. Wang, S.J. Teat, M. Janousch, T. Tyliszczak, A. Canning, N. Grønbech-Jensen, D. Prendergast, D.K. Shuh, "Toward equatorial planarity about uranyl: Synthesis and structure of tridentate nitrogen-donor UO22+ complexes", Inorganic Chemistry, 2014, 53:2506-2515, doi: 10.1021/ic4026359
A. Chaudhry, R. Boutchko, S. Chourou, G. Zhang, N. Grønbech-Jensen, A. Canning, "First-principles study of luminescence in Eu 2+ -doped inorganic scintillators", Physical Review B - Condensed Matter and Materials Physics, 2014, 89, doi: 10.1103/PhysRevB.89.155105
C.D. Pemmaraju, R. Copping, S. Wang, M. Janousch, S.J. Teat, T. Tyliszcak, A. Canning, D.K. Shuh, D. Prendergast, "Bonding and charge transfer in nitrogen-donor uranyl complexes: Insights from nexafs spectra", Inorganic Chemistry, 2014, 53:11415-1142, doi: 10.1021/ic501107a
S.E. Derenzo, E. Bourret-Courchesne, Z. Yan, G. Bizarri, A. Canning, G. Zhang, "Experimental and theoretical studies of donor-acceptor scintillation from PbI2", Journal of Luminescence, 2013, 134:28-34, doi: 10.1016/j.jlumin.2012.09.022
G. Zhang, A. Canning, N. Grønbech-Jensen, S. Derenzo, L.-W. Wang, "Shallow impurity level calculations in semiconductors using Ab initio methods", Physical Review Letters, 2013, 110, doi: 10.1103/PhysRevLett.110.166404
A. Canning, A. Chaudhry, R. Boutchko, N. Grønbech-Jensen, "First-principles study of luminescence in Ce-doped inorganic scintillators", Physical Review B - Condensed Matter and Materials Physics, 2011, 83, doi: 10.1103/PhysRevB.83.125115
A. Chaudhry, A. Canning, R. Boutchko, M.J. Weber, N. Grnbech-Jensen, S.E. Derenzo, "First-principles studies of Ce-doped RE2M2O 7 (RE Y, La; M Ti, Zr, Hf): A class of nonscintillators", Journal of Applied Physics, 2011, 109, doi: 10.1063/1.3561490
S. Derenzo, G. Bizarri, R. Borade, E. Bourret-Courchesne, R. Boutchko, A. Canning, A. Chaudhry, Y. Eagleman, G. Gundiah, S. Hanrahan, M. Janecek, M. Weber, "New scintillators discovered by high-throughput screening", Nuclear Instruments and Methods in Physics Research, Section A: Accelerators, Spectrometers, Detectors and Associated Equipment, 2011, 652:247-250, doi: 10.1016/j.nima.2010.09.156
A. Canning, J. Shalf, L.-W. Wang, H. Wasserman, M. Gajbe, "A comparison of different communication structures for scalable parallel three dimensional ffts in first principles codes", Advances in Parallel Computing, 2010, 19:107-116, doi: 10.3233/978-1-60750-530-3-107
R. Boutchko, A. Canning, A. Chaudhry, S. Derenzo, "A theoretical study of the relative importance of chemical and geometric effects for ce-based scintillation in la and y aluminum perovskites", IEEE Nuclear Science Symposium Conference Record, 2010, 275-277, doi: 10.1109/NSSMIC.2010.5873763
A. Canning, R. Boutchko, A. Chaudhry, S.E. Derenzo, "First-principles studies and predictions of scintillation in Ce-doped materials", IEEE Transactions on Nuclear Science, 2009, 56:944-948, doi: 10.1109/TNS.2009.2019645
R. Boutchko, A. Canning, A. Chaudhry, R. Borade, E. Bourret-Courchesne, S.E. Derenzo, "Cerium activated scintillation in yttrium halides: First principles theory and prediction", IEEE Transactions on Nuclear Science, 2009, 56:977-981, doi: 10.1109/TNS.2009.2018839
A. Chaudhry, A. Canning, R. Boutchko, Y.D. Porter-Chapman, E. Bourret-Courchesne, S.E. Derenzo, N. Grønbech-Jensen, "First principles calculations for scintillation in Ce-Doped y and la oxyhalides", IEEE Transactions on Nuclear Science, 2009, 56:949-954, doi: 10.1109/TNS.2009.2013856
G. Gundiah, E. Bourret-Courchesne, G. Bizarri, S.M. Hanrahan, A. Chaudhry, A. Canning, W.W. Moses, S.E. Derenzo, "Scintillation properties of Eu2+-activated barium fluoroiodide", IEEE Nuclear Science Symposium Conference Record, 2009, 1575-1578, doi: 10.1109/NSSMIC.2009.5402265
E.D. Bourret-Courchesne, G. Bizarri, R. Borade, Z. Yan, S.M. Hanrahan, G. Gundiah, A. Chaudhry, A. Canning, S.E. Derenzo, "Eu2+-doped Ba2CsI5, a new high-performance scintillator", Nuclear Instruments and Methods in Physics Research, Section A: Accelerators, Spectrometers, Detectors and Associated Equipment, 2009, 612:138-142, doi: 10.1016/j.nima.2009.10.146
L. Oliker, A. Canning, J. Carter, J. Shalf, S. Ethier, "Scientific application performance on leading scalar and vector supercomputering platforms", International Journal of High Performance Computing Applications, 2008, 22:5-20, doi: 10.1177/1094342006085020
C. Vömel, S.Z. Tomov, O.A. Marques, A. Canning, L.-W. Wang, J.J. Dongarra, "State-of-the-art eigensolvers for electronic structure calculations of large scale nano-systems", Journal of Computational Physics, 2008, 227:7113-7124, doi: 10.1016/j.jcp.2008.01.018
A. Canning, O. Marques, C. Voemel, L.-W. Wang, J. Dongarra, J. Langou, S. Tomov, "New eigensolvers for large-scale nanoscience simulations", Journal of Physics: Conference Series, 2008, 125, doi: 10.1088/1742-6596/125/1/012074
S.E. Derenzo, M.S. Boswell, E. Bourret-Courchesne, R. Boutchko, T.F. Budinger, A. Canning, S.M. Hanrahan, M. Janecek, Q. Peng, Y. Porter-Chapman, J.D. Powell, C.A. Ramsey, S.E. Taylor, L.-W. Wang, M.J. Weber, D.S. Wilson, "Design and implementation of a facility for discovering new scintillator materials", IEEE Transactions on Nuclear Science, 2008, 55:1458-1463, doi: 10.1109/TNS.2008.921932
B. Lee, L.-W. Wang, A. Canning, "Effects of d -electrons in pseudopotential screened-exchange density functional calculations", Journal of Applied Physics, 2008, 103, doi: 10.1063/1.2936966
E. Rotenberg, Y.Z. Wu, J.M. An, M.A. Van Hove, A. Canning, L.W. Wang, Z.Q. Qiu, "Non-free-electron momentum- and thickness-dependent evolution of quantum well states in the Cu/Co/Cu (001) system", Physical Review B - Condensed Matter and Materials Physics, 2006, 73, doi: 10.1103/PhysRevB.73.075426
L. Oliker, J. Carter, M. Wehner, A. Canning, S. Ethier, A. Mirin, G. Bala, D. Parks, P. Worley, S. Kitawaki, Y. Tsuda, "Scientific Application Performance on Leading Scalar and Vector Supercomputing Platforms", International Journal of High Performance Computing Applications (IJHPCA), 2006,
- Download File: IJHPCA06-eval.pdf (pdf: 7.2 MB)
S. Tomov, J. Langou, J. Dongarra, A. Canning, L.-W. Wang, "Conjugate-gradient eigenvalue solvers in computing electronic properties of nanostructure architectures", International Journal of Computational Science and Engineering, 2006, 2:205-212,
L. Oliker, A. Canning, J. Carter, J. Shalf, H. Simon, S. Ethier, D. Parks, S. Kitawaki, Y. Tsuda, T. Sato, "Performance of Ultra-Scale Applications on Leading Vector and Scalar HPC Platforms", Journal of the Earth Simulator, January 2005, 3,
- Download File: JES3-Oliker.pdf (pdf: 101 KB)
A. Canning, D. Raczkowski, "Scaling first-principles plane-wave codes to thousands of processors", Computer Physics Communications, 2005, 169:449-453, doi: 10.1016/j.cpc.2005.03.099
L. Oliker, A. Canning, J. Carter, J. Shalf, D. Skinner, S. Ethier, R. Biswas, J. Djomehri, R. Van Der Wijngaart, "Performance evaluation of the SX-6 vector architecture for scientific computations", Concurrency Computation Practice and Experience, January 2005, 17:69-93, doi: 10.1002/cpe.884
- Download File: CCPE05-sx6.pdf (pdf: 1 MB)
Y.-G. Yoon, B.G. Pfrommer, S.G. Louie, A. Canning, "NMR chemical shifts in amino acids: Effects of environments in the condensed phase", Solid State Communications, 2004, 131:15-19, doi: 10.1016/j.ssc.2004.04.023
M. An, D. Raczkowski, Z. Wu, Y. Won, W. Wang, A. Canning, A. Van Hove, E. Rotenberg, Q. Qiu, "Quantization condition of quantum-well states in Cu/Co(001)", Physical Review B - Condensed Matter and Materials Physics, 2003, 68, doi: 10.1103/PhysRevB.68.045419
G.M. Stocks, W.A. Shelton, T.C. Schulthess, B. Újfalussy, W.H. Butler, A. Canning, "On the magnetic structure of γ-FeMn alloys", Journal of Applied Physics, 2002, 91:7355-7357, doi: 10.1063/1.1458922
D. Raczkowski, A. Canning, L.W. Wang, "Thomas-Fermi charge mixing for obtaining self-consistency in density functional calculations", Physical Review B - Condensed Matter and Materials Physics, 2001, 64, doi: 10.1103/PhysRevB.64.121101
X. Blase, K. Lin, A. Canning, S.G. Louie, D.C. Chrzan, "Structure and energy of the 90° partial dislocation in diamond: a combined ab initio and elasticity theory analysis", Physical Review Letters, 2000, 84:5780-5783, doi: 10.1103/PhysRevLett.84.5780
A. Canning, L.W. Wang, A. Williamson, A. Zunger, "Parallel Empirical Pseudopotential Electronic Structure Calculations for Million Atom Systems", Journal of Computational Physics, 2000, 160:29-41, doi: 10.1006/jcph.2000.6440
A. Canning, W. Mannstadt, A.J. Freeman, "Parallelization of the FLAPW method", Computer Physics Communications, 2000, 130:233-243, doi: 10.1016/S0010-4655(00)00120-X
K Wu, A Canning, HD Simon, LW Wang, "Thick-Restart Lanczos Method for Electronic Structure Calculations", Journal of Computational Physics, 1999, 154:156--173,
Kesheng Wu, Andrew Canning, Horst D. Simon, Wang, "Thick-Restart Lanczos method for electronic calculations", Journal of Computational Physics, 1999, 154:156--173,
J. Kim, G. Galli, J.W. Wilkins, A. Canning, "Disordered and ordered C28 solids", Journal of Chemical Physics, 1998, 108:2631-2637, doi: 10.1063/1.475650
A. Williamson, A. Zunger, A. Canning, "Prediction of a strain-induced conduction-band minimum in embedded quantum dots", Physical Review B - Condensed Matter and Materials Physics, 1998, 57:R4253-R425, doi: 10.1103/PhysRevB.57.R4253
G.M. Stocks, B. Ujfalussy, X. Wang, D.M.C. Nicholson, W.A. Shelton, Y. Wang, A. Canning, B.L. Györffy, "Towards a constrained local moment model for first principles spin dynamics", Philosophical Magazine B: Physics of Condensed Matter; Statistical Mechanics, Electronic, Optical and Magnetic Properties, 1998, 78:665-673, doi: 10.1080/13642819808206775
A. Canning, G. Galli, J. Kim, "Carbon superatom thin films", Physical Review Letters, 1997, 78:4442-4445, doi: 10.1103/PhysRevLett.78.4442
A. Canning, G. Galli, F. Mauri, A. De Vita, R. Car, "O(N) tight-binding molecular dynamics on massively parallel computers: An orbital decomposition approach", Computer Physics Communications, 1996, 94:89-102,
A. De Vita, G. Galli, A. Canning, R. Car, "A microscopic model for surface-induced diamond-to-graphite transitions", Nature, 1996, 379:523-526, doi: 10.1038/379523a0
A. De Vita, G. Galli, A. Canning, R. Car, "Graphitization of diamond (111) studied by first principles molecular dynamics", Applied Surface Science, 1996, 104-105:297-303, doi: 10.1016/S0169-4332(96)00161-4
Conference Papers
Andrew Canning, Slim Chourou, Stephen Derenzo, "First-principles studies of Ce and Eu doped inorganic materials as candidates for scintillator gamma ray detectors", American Physical Society March Meeting 2012, February 2012, 57,
We have performed high-throughput DFT based (GGA+U) band structure calculations for new Ce and Eu doped wide band gap inorganic materials to determine their potential as candidates for gamma ray scintillator detectors. These calculations are based on determining the 4f ground state level of the Ce and Eu relative to the valence band of the host as well as the position of the Ce and Eu 5d excited state relative to the conduction band of the host. We find many classes of candidate materials where the 5d is in the conduction band preventing scintillation. Even when the Eu and Ce 4f and 5d levels are placed well in the gap of the host, traps on the host can also prevent the energy of the gamma ray transferring to the Eu or Ce. We therefore also performed calculations for host hole traps and electron traps to compare their energies to the Ce and Eu 4f and 5d levels.
R. Boutchko, A. Canning, A. Chaudhry, M. Weber, S. Derenzo, "First principles computation study of Ce scintillation in YI 3", IEEE Nuclear Science Symposium Conference Record, 2008, 1251-1252, doi: 10.1109/NSSMIC.2008.4774632
A. Canning, "Scalable parallel 3d FFTs for electronic structure codes", Lecture Notes in Computer Science (including subseries Lecture Notes in Artificial Intelligence and Lecture Notes in Bioinformatics), 2008, 5336 LNC:280-286, doi: 10.1007/978-3-540-92859-1_25
A. Canning, A. Chaudhry, L.-W. Wang, R. Boutchko, S.E. Derenzo, M.J. Weber, "Electronic structure studies and predictions for new Ce-doped gamma detector materials", IEEE Nuclear Science Symposium Conference Record, 2007, 4:2466-2468, doi: 10.1109/NSSMIC.2007.4436655
L. Oliker, A. Canning, J. Carter, C. Iancu, M. Lijewski, S. Kamil, J. Shalf, H. Shan, E. Strohmaier, S. Ethier, T. Goodale, "Scientific application performance on candidate petascale platforms", Proceedings - 21st International Parallel and Distributed Processing Symposium, IPDPS 2007; Abstracts and CD-ROM, 2007, doi: 10.1109/IPDPS.2007.370259
- Download File: ipdps07-petascale.pdf (pdf: 4.4 MB)
A. Zunger, A. Franceschetti, G. Bester, W.B. Jones, K. Kim, P.A. Graf, L.-W. Wang, A. Canning, O. Marques, C. Voemel, J. Dongarra, J. Langou, S. Tomov, "Predicting the electronic properties of 3D, million-atom semiconductor nanostructure architectures", Journal of Physics: Conference Series, 2006, 46:292-298, doi: 10.1088/1742-6596/46/1/040
W.B. Jones, G. Bester, A. Canning, A. Franceschetti, P.A. Graf, K. Kim, J. Langou, L.-W. Wang, J. Dongarra, A. Zunger, "NanoPSE: Nanoscience Problem Solving Environment for atomistic electronic structure of semiconductor nanostructures", Journal of Physics: Conference Series, 2005, 16:277-282, doi: 10.1088/1742-6596/16/1/038
L. Oliker, J. Carter, M. Wehner, A. Canning, S. Ethier, A. Mirin, G. Bala, D. Parks, P. Worley, S. Kitawaki, Y. Tsuda, "Leading computational methods on scalar and vector HEC platforms", Proceedings of the ACM/IEEE 2005 Supercomputing Conference, SC 05, 2005, 2005, doi: 10.1109/SC.2005.41
- Download File: SC05eval.pdf (pdf: 8.4 MB)
Horst Simon, William Kramer, William Saphir, John Shalf, David Bailey, Leonid Oliker, Michael Banda, C. William McCurdy, John Hules, Andrew Canning, Marc Day, Philip Colella, David Serafini, Michael Wehner, Peter Nugent, "Science-Driven System Architecture: A New Process for Leadership Class Computing", Journal of the Earth Simulator, Volume 2., 2005, LBNL 56545,
- Download File: JES-SDSA.pdf (pdf: 110 KB)
L. Oliker, R. Biswas, J. Borrill, A. Canning, J. Carter, M.J. Djomehri, H. Shan, D. Skinner, "A performance evaluation of the cray X1 for scientific applications", Lecture Notes in Computer Science, 2005, 3402:51-65,
L. Oliker, J. Borril, A. Canning, J. Carter, H. Shan, D. Skinner, R. Biswas, J. Djomheri, "A Performance Evaluation of the Cray X1 for Scientific Applications", VECPAR'04: 6th International Meeting on High Performance Computing for Computational Science, 2004,
- Download File: vecpar04-x1.pdf (pdf: 224 KB)
L. Oliker, A. Canning, J. Carter, J. Shalf, S. Ethier, "Scientific Computations on Modern Parallel Vector Systems", Proceedings of the ACM/IEEE SC 2004 Conference: Bridging Communities, 2004, doi: 10.1109/SC.2004.54
- Download File: SC04-vector.pdf (pdf: 1.9 MB)
A. Canning, B. Ujfalussy, T.C. Schulthess, X.-G. Zhang, W.A. Shelton, D.M.C. Nicholson, G.M. Stocks, Y. Wang, T. Dirks, "Parallel multi-teraflops studies of the magnetic structure of FeMn alloys", Proceedings - International Parallel and Distributed Processing Symposium, IPDPS 2003, 2003, doi: 10.1109/IPDPS.2003.1213465
L. Oliker, A. Canning, J. Carter, J. Shalf, D. Skinner, S. Ethier, R. Biswas, J. Djomehri, R. Van Der Wijngaart, "Evaluation of cache-based superscalar and cacheless vector architectures for scientific computations", Proceedings of the 2003 ACM/IEEE Conference on Supercomputing, SC 2003, 2003, doi: 10.1145/1048935.1050213
- Download File: SC03-SX6.pdf (pdf: 1 MB)
Giulia Galli, Jeongnim Kim, Andrew Canning, Rainer Haerle, "Large scale quantum simulations using tight-binding Hamiltonians and linear scaling methods", Materials Research Society Symposium - Proceedings, 1998, 491:425-438,
Kesheng Wu, Andrew Canning, Horst D. Simon, "A new Lanczos method for electronic structure", Proceedings of ACM/IEEE SC98 Conference, November 1998, in Orlando, FL, New York, NY, IEEE, 1998,
Giulia Galli, Andrew Canning, Jeongnim Kim, "Assembling small fullerenes: a molecular dynamics study", Materials Research Society Symposium - Proceedings, 1997, 498:19-30,
Book Chapters
L. Oliker, A. Canning, J. Carter, C. Iancu, M. Lijewski, S. Kamil, J. Shalf, H. Shan, E. Strohmaier, S. Ethier, T. Goodale, "Performance Characteristics of Potential Petascale Scientific Applications", Petascale Computing: Algorithms and Applications. Chapman & Hall/CRC Computational Science Series (Hardcover), edited by David A. Bader, ( 2007)
Chapter
J. Shalf, L. Oliker, M. Lijewski, S. Kamil, J. Carter, A. Canning, S. Ethier, "Performance Characteristics of Potential Petascale Scientific Applications", Chapman & Hall/CRC Computational Science, (CRC Press: 2007) Pages: 1
- Download File: CactusGRB.pdf (pdf: 712 KB)
Book Chapter
Reports
John Shalf, John Bell, Andrew Canning, Lin-Wang Wang, Juan Meza, Rob Ryne, Ji Qiang, Kathy Yelick, "Berkeley Petascale Applications", 2005,
- Download File: BerkeleyPetascaleApps.doc (doc: 45 KB)
Simon, H., Kramer, W., Saphir, W., Shalf, J., Bailey, D., Oliker, L., Banda, M., McCurdy, C.W., Hules, J., Canning, A., Day, M., Colella, P., Serafini, D., Wehner, M., Nugent, P., "National Facility for Advanced Computational Science: A Sustainable Path to Scientific Discovery", April 2004, LBNL 5500,
- Download File: PUB-5500.pdf (pdf: 1.8 MB)
