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Impact of HPC on Chemistry and Environment

Impact of HPC on Chemistry and Environment. Eluvathingal D. Jemmis Department of Inorganic and Physical Chemistry Indian Institute of Science, Bangalore 560 012 And Indian Institute of Science Education and Research Thiruvananthapuram CET Campus, Thiruvananthapuram 695 016 Kerala.

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Impact of HPC on Chemistry and Environment

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  1. Impact of HPC on Chemistry and Environment Eluvathingal D. Jemmis Department of Inorganic and Physical Chemistry Indian Institute of Science, Bangalore 560 012 And Indian Institute of Science Education and Research Thiruvananthapuram CET Campus, Thiruvananthapuram 695 016 Kerala Workshop on HPC in India ATIP 1st Workshop on HPC in India @ SC-09

  2. Experiment Theory & Computation - the third leg of the research tripod - ATIP 1st Workshop on HPC in India @ SC-09

  3. Experiment Theory & Computation - the third stabilizingleg of the research tripod - ATIP 1st Workshop on HPC in India @ SC-09

  4. Experiment Theory & Computation - the third stabilizing leg of the research tripod - Not stabilizing enough in practice. The third leg reaches the theoretician’s ground often, but not of the experimentalist. ATIP 1st Workshop on HPC in India @ SC-09

  5. Urgency. Awareness of the possibilities. Benchmarking of capabilities, not in terms of cpu-time but in terms of solvable problems and accessibility. Availability of the hardware and software. Issues Outside the Holy Grails of HPC ATIP 1st Workshop on HPC in India @ SC-09

  6. Theoretical methodologies. Software and Hardware. Problems waiting for Hardware and Software solutions. Issues Outside the Holy Grails of HPC ATIP 1st Workshop on HPC in India @ SC-09

  7. Urgency Advances in HPC that are currently available are not applied for various reasons to decide what is the next reaction to be carriedout and whether it is going to work. The current level of development will not give answers to all questions,but what is within the realm of the possible is not attempted. ATIP 1st Workshop on HPC in India @ SC-09

  8. Urgency Bottlenecks: Lack of awareness, expertise, facilities of an appropriate kind. TWO EXAMPLES ATIP 1st Workshop on HPC in India @ SC-09

  9. A Case History Reaction goes with Si-H, B-H and H-H bonds, But not with C-H bonds where it is needed most. 4 months of the graduate student’s time and volumes of Chemicals later… Prof. Balaji Jagirdar, IISc ATIP 1st Workshop on HPC in India @ SC-09

  10. Activation of Small Molecules - CH4,SiH4,BH3-NH3 Important - in view of the dwindling Petrochemical feedstocks. Ru complex activates SiH4, not CH4. Strategy is to reduce Activation barrier for C-H Bond activation, using clues from electronic structure calculations Transition state for CH4 ~40.4 kcal/mol Transition state for SiH4 ATIP 1st Workshop on HPC in India @ SC-09

  11. Nagaraja, CM; Parameswaran, P; Jemmis, ED; Jagirdar, BR, J. Am. Chem. Soc., 129, 5587, 2007. ATIP 1st Workshop on HPC in India @ SC-09

  12. Two week’s CPU time of a 32 Processor Regatta or equivalent and some expertise to do this could have saved time and chemicals. If it can be reduced to a day, it is even better! NOT AN ISOLATED EXAMPLE. IMPORTANT IN SYNTHESIS OF DRUGS AND MATERIALS ATIP 1st Workshop on HPC in India @ SC-09

  13. Quick-Time Files Myers-Saito Cyclization of Ene-Yne-allene Prof. Amit Basak, IIT Kharagpur Garratt-Braverman Cyclization of Conjugated Bisallenic Sulfone ATIP 1st Workshop on HPC in India @ SC-09

  14. ATIP 1st Workshop on HPC in India @ SC-09

  15. Garratt-Braverman Cyclization of Conjugated Bisallenic Sulfone Basak, Das, Mallick, Jemmis J. Am. Chem. Soc. 131, 2009 (in press). ATIP 1st Workshop on HPC in India @ SC-09

  16. ATIP 1st Workshop on HPC in India @ SC-09

  17. Benzenoid aromatics graphite Alkanes and Diamond ATIP 1st Workshop on HPC in India @ SC-09

  18. What we do not know ATIP 1st Workshop on HPC in India @ SC-09

  19. Beta-Rhombohedral Boron,Thermodynamically most stable allotrope ATIP 1st Workshop on HPC in India @ SC-09

  20. Percentage of partially substituted and interstitially occupied sites of different crystal structures of beta-rhombohedral boron 83.33 0.00 ATIP 1st Workshop on HPC in India @ SC-09

  21. Percentage of partially substituted and interstitially occupied sites of different crystal structures of beta-rhombohedral boron 83.33 0.00 ATIP 1st Workshop on HPC in India @ SC-09

  22. Percentage of partially substituted and interstitially occupied sites of different crystal structures of beta-rhombohedral boron 83.33 0.00 ATIP 1st Workshop on HPC in India @ SC-09

  23. Percentage of partially substituted and interstitially occupied sites of different crystal structures of beta-rhombohedral boron 83.33 0.00 ATIP 1st Workshop on HPC in India @ SC-09

  24. Hardness of Boron close to diamond yet lighter than Aluminium. How to make it even harder? Applications of Boron plentiful; a lot more anticipated if it can be made even harder. 83.33% D.L.V.K. Prasad, M.M. Balakrishnarajan, E D Jemmis, Phys Rev B, 72, 195102 (2005). ATIP 1st Workshop on HPC in India @ SC-09

  25. Ab initio Molecular Dynamics - eg Car-Parinello (CPMD) Easier said than done even with moderately Large HPC facility CMSD van Setten, Uijttewaal, de Wijs, de Groot, J. Am. Chem. Soc., 2007, 129, 2458. ATIP 1st Workshop on HPC in India @ SC-09

  26. 2005 APS March Meeting Monday–Friday, March 21–25, 2005; Los Angeles, CA Session B11: High Pressure I 11:15 AM–2:15 PM, Monday, March 21, 2005 Abstract: B11.00001 : Boron a frustrated element: ab-initio study of pressure induced amorphization Authors: Tadashi Ogitsu Francois Gygi Giulia Galli (Lawrence Livermore National Laboratory) 2006 APS March Meeting Monday–Friday, March 13–17, 2006; Baltimore, MD Session H31: Simulation of Complex Materials II 11:15 AM–1:51 PM, Tuesday, March 14, 2006 Abstract: H31.00004 : Boron: do we know the ground state structure? Authors: Tadashi Ogitsu (Lawrence Livermore National Laboratory, Berkeley) 2007 APS March Meeting Monday–Friday, March 5–9, 2007; Denver, Colorado Session J19: Frontiers in Electronic Structure Theory I Abstract: J19.00009 : Bonding in elemental boron: a view from electronic structure calculations using maximally localized Wannier functions 1:39 PM–1:51 PM Authors: Tadashi Ogitsu (Lawrence Livermore National Laboratory) Francois Gygi (University of California, Davis) John Reed (L L N L) Eric Schwegler (L L N L) Giulia Galli (University of California, Davis) Blue Gene of several thousands of processors Ogitsu, Galli et al J. Am. Chem. Soc. 2009, 131. ATIP 1st Workshop on HPC in India @ SC-09

  27. Percentage of partially substituted and interstitially occupied sites of different crystal structures of beta-rhombohedral boron 83.33 0.00 ATIP 1st Workshop on HPC in India @ SC-09

  28. E. D. Jemmis, D. L. V. K. Prasad, J. Solid State Chemistry, 179, 2768, (2006). ATIP 1st Workshop on HPC in India @ SC-09

  29. Conclusions Advances in many fronts: Awareness of the possibilities. Availability of the hardware and software. Theoretical methodologies. Software and Hardware. Benchmarking of capabilities, not in terms of time but in terms of solvable problems. ATIP 1st Workshop on HPC in India @ SC-09

  30. Acknowledgements ATIP R. GOVINDARAJAN Department of Science and Technology Centre for Modelling, Simulation and Design, University of Hyderabad Supercomputer Education and Research Centre, Indian Institute of Science Indian Institute of Science Education and Research Thiruvananthapuram Prof. Balaji Jagirdar, Prof. Amit Basak Parameswaran, Prasad, Mallick ATIP 1st Workshop on HPC in India @ SC-09

  31. Acknowledgements ATIP 1st Workshop on HPC in India @ SC-09

  32. THANK YOU FOR YOUR KIND ATTENTION ATIP 1st Workshop on HPC in India @ SC-09

  33. Experiment Computation Cost 1950 2020 2100 Year ATIP 1st Workshop on HPC in India @ SC-09

  34. From the PWSCF.ORG site To. Prof. Nicola Marzari Department of Materials Science and Engineering 13-5066 MIT 77 Massachusetts Avenue Cambridge MA 02139-4307 USA tel 617.4522758 fax 2586534 marzari@mit.edu http://quasiamore.mit.edu From ogitsu@llnl.gov Wed Aug 23 19:24:28 2006 Date: Wed, 23 Aug 2006 11:24:28 -0700 Subject: [Wannier] parameter to control convergence In-Reply-To: <44EC5E1C.2070608@mit.edu> References: <6C4C3303-C2C4-4035-B3EA-B6BCFF0E9B4E@llnl.gov> <44EC5E1C.2070608@mit.edu> Message-ID: <E95100A3-5C49-4579-9DCD-60B81B9B7D23@llnl.gov> Dear Nicola, Thanks for your quick reply. I'd like to develop chemical intuition of boron crystal from Wannier functions. …. I'm trying to analyze the bonding nature of beta-boron crystal with this way and to compare with known empirical rule for boron chemistry such as mno rule… Tadashi Ogitsu ATIP 1st Workshop on HPC in India @ SC-09

  35. 2006 APS March Meeting Monday–Friday, March 13–17, 2006; Baltimore, MD Session H31: Simulation of Complex Materials II 11:15 AM–1:51 PM, Tuesday, March 14, 2006 Abstract: H31.00004 : Boron: do we know the ground state structure? Abstract: by Tadashi Ogitsu (Lawrence Livermore National Laboratory, Berkeley) ATIP 1st Workshop on HPC in India @ SC-09

  36. 2007 APS March Meeting Monday–Friday, March 5–9, 2007; Denver, Colorado Session J19: Frontiers in Electronic Structure Theory I Abstract: J19.00009 : Bonding in elemental boron: a view from electronic structure calculations using maximally localized Wannier functions 1:39 PM–1:51 PM Authors: Tadashi Ogitsu (Lawrence Livermore National Laboratory) Francois Gygi (University of California, Davis) John Reed (L L N L) Eric Schwegler (L L N L) Giulia Galli (University of California, Davis) ATIP 1st Workshop on HPC in India @ SC-09

  37. Holy Grails An experimental problem would demand computational work to get better design strategies, but this will not be attempted if the computation itself is going to involve enormous waiting. ATIP 1st Workshop on HPC in India @ SC-09

  38. Collaborations • Centre for Computational Chemistry, University of Georgia • Prof. Fritz Schaefer Metal carbonyls, Nanoclusters ATIP 1st Workshop on HPC in India @ SC-09

  39. Collaborations • Centre for Advanced Scientific Computing and Modelling (CASCam), University of North Texas • Prof. Tom Cundari • G. S. Srinivasan Computational Material Science, Metal borides ATIP 1st Workshop on HPC in India @ SC-09

  40. INDIAN INSTITUTE OF SCIENCE EDUCATION AND RESEARCH HTTP://WWW.IISERTVM.AC.IN T H I R U V A N A N T H A P U R A M ATIP 1st Workshop on HPC in India @ SC-09

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