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Workshop on HPC in India Impact of HPC on Chemistry and Environment Eluvathingal D. Jemmis Department of Inorganic and Physical Chemistry Indian Institute.

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Presentation on theme: "Workshop on HPC in India Impact of HPC on Chemistry and Environment Eluvathingal D. Jemmis Department of Inorganic and Physical Chemistry Indian Institute."— Presentation transcript:

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

2 JemmisATIP 1 st Workshop on HPC in SC-092 Experiment Theory & Computation - the third leg of the research tripod -

3 JemmisATIP 1 st Workshop on HPC in SC-093 Experiment Theory & Computation - the third stabilizing leg of the research tripod -

4 JemmisATIP 1 st Workshop on HPC in SC-094 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.

5 JemmisATIP 1 st Workshop on HPC in SC-095  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

6 JemmisATIP 1 st Workshop on HPC in SC-096  Theoretical methodologies.  Software and Hardware.  Problems waiting for Hardware and Software solutions. Issues Outside the Holy Grails of HPC

7 JemmisATIP 1 st Workshop on HPC in SC-097 Urgency  Advances in HPC that are currently available are not applied for various reasons to decide what is the next reaction to be carried out 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.

8 JemmisATIP 1 st Workshop on HPC in SC-098 Urgency  Bottlenecks: Lack of awareness, expertise, facilities of an appropriate kind. TWO EXAMPLES

9 JemmisATIP 1 st Workshop on HPC in SC-099 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

10 JemmisATIP 1 st Workshop on HPC in SC-0910 Activation of Small Molecules - CH 4,SiH 4,BH 3 -NH 3 Important - in view of the dwindling Petrochemical feedstocks. Transition state for SiH 4 ~40.4 kcal/mol Transition state for CH 4 Ru complex activates SiH 4, not CH 4. Strategy is to reduce Activation barrier for C-H Bond activation, using clues from electronic structure calculations

11 JemmisATIP 1 st Workshop on HPC in SC-0911 Nagaraja, CM; Parameswaran, P; Jemmis, ED; Jagirdar, BR, J. Am. Chem. Soc., 129, 5587, 2007.

12 JemmisATIP 1 st Workshop on HPC in SC-0912  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

13 JemmisATIP 1 st Workshop on HPC in SC-0913 Myers-Saito Cyclization of Ene-Yne-allene Prof. Amit Basak, IIT Kharagpur Garratt-Braverman Cyclization of Conjugated Bisallenic Sulfone Quick-Time Files

14 JemmisATIP 1 st Workshop on HPC in SC-0914

15 JemmisATIP 1 st Workshop on HPC in SC-0915 Garratt-Braverman Cyclization of Conjugated Bisallenic Sulfone Basak, Das, Mallick, Jemmis J. Am. Chem. Soc. 131, 2009 (in press).

16 JemmisATIP 1 st Workshop on HPC in SC-0916

17 JemmisATIP 1 st Workshop on HPC in SC-0917 Benzenoid aromatics graphite Alkanes and Diamond

18 JemmisATIP 1 st Workshop on HPC in SC-0918 What we do not know

19 JemmisATIP 1 st Workshop on HPC in SC-0919 Beta-Rhombohedral Boron, Thermodynamically most stable allotrope

20 JemmisATIP 1 st Workshop on HPC in SC-0920 Percentage of partially substituted and interstitially occupied sites of different crystal structures of beta-rhombohedral boron

21 JemmisATIP 1 st Workshop on HPC in SC-0921 Percentage of partially substituted and interstitially occupied sites of different crystal structures of beta-rhombohedral boron

22 JemmisATIP 1 st Workshop on HPC in SC-0922 Percentage of partially substituted and interstitially occupied sites of different crystal structures of beta-rhombohedral boron

23 JemmisATIP 1 st Workshop on HPC in SC-0923 Percentage of partially substituted and interstitially occupied sites of different crystal structures of beta-rhombohedral boron

24 JemmisATIP 1 st Workshop on HPC in SC-0924 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. D.L.V.K. Prasad, M.M. Balakrishnarajan, E D Jemmis, Phys Rev B, 72, (2005) %

25 JemmisATIP 1 st Workshop on HPC in SC-0925 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.

26 JemmisATIP 1 st Workshop on HPC in SC 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: B : 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: H : 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: J : 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.

27 JemmisATIP 1 st Workshop on HPC in SC-0927 Percentage of partially substituted and interstitially occupied sites of different crystal structures of beta-rhombohedral boron

28 JemmisATIP 1 st Workshop on HPC in SC-0928 E. D. Jemmis, D. L. V. K. Prasad, J. Solid State Chemistry, 179, 2768, (2006).

29 JemmisATIP 1 st Workshop on HPC in SC-0929 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.

30 JemmisATIP 1 st Workshop on HPC in SC-0930 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

31 JemmisATIP 1 st Workshop on HPC in SC-0931 Acknowledgements

32 JemmisATIP 1 st Workshop on HPC in SC-0932 THANK YOU FOR YOUR KIND ATTENTION

33 JemmisATIP 1 st Workshop on HPC in SC Cost Year Computation Experiment

34 JemmisATIP 1 st Workshop on HPC in SC-0934 From the PWSCF.ORG site To. Prof. Nicola Marzari Department of Materials Science and Engineering MIT 77 Massachusetts Avenue Cambridge MA USA tel fax From Wed Aug 23 19:24: Date: Wed, 23 Aug :24: Subject: [Wannier] parameter to control convergence In-Reply-To: References: Message-ID: 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

35 JemmisATIP 1 st Workshop on HPC in SC 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: H : Boron: do we know the ground state structure? Abstract : by Tadashi Ogitsu (Lawrence Livermore National Laboratory, Berkeley)

36 JemmisATIP 1 st Workshop on HPC in SC APS March Meeting Monday–Friday, March 5–9, 2007; Denver, Colorado Session J19: Frontiers in Electronic Structure Theory I Abstract: J : 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)

37 JemmisATIP 1 st Workshop on HPC in SC-0937 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. Holy Grails

38 Collaborations  Centre for Computational Chemistry, University of Georgia  Prof. Fritz Schaefer Metal carbonyls, Nanoclusters JemmisATIP 1 st Workshop on HPC in SC-0938

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 JemmisATIP 1 st Workshop on HPC in SC-0939

40 Jemmis ATIP 1 st Workshop on HPC in SC INDIAN INSTITUTE OF SCIENCE EDUCATION AND RESEARCH THIRUVANANTHAPURAMTHIRUVANANTHAPURAM


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