Jawaharlal Nehru
Centre for Advanced Scientific Research, Jakkur, Bangalore.
Sponsoring organizations include:
Centre for Computational
Materials Science, JNCASR
DEMOCRITOS National
Simulation Centre, Italy
Indo-US Science and
Technology Forum
International Centre for
Materials Research, UC Santa Barbara, USA
JNCASR, Bangalore, India
Directors/Organizers:
Stefano de Gironcoli, SISSA,
Trieste
Richard Martin, UIUC, USA
Shobhana Narasimhan, JNCASR,
Bangalore
Sandro Scandolo, ICTP,
Trieste
David Vanderbilt, Rutgers
University
Umesh V. Waghmare, JNCASR,
Bangalore
Lunch
will be served in and around the Community Hall (which is also known as the
New Dining Hall or Igloo) on the Jakkur campus. Information about where
dinners will be served will be provided separately.
Please
note that five minutes has been left between talks, for questions.
Web
page:
http://www.jncasr.ac.in/smr1783
Monday July 10, 2006 8.45 - 9.15 Registration Session 1: Chair: Shobhana Narasimhan 9:15 - 9:25 Inauguration C.N.R. Rao JNCASR, Bangalore, India 9:25 - 9:30 Welcome to the School David Vanderbilt Rutgers University, USA 9:30 9:35 Break 9:35 9:40 Introduction to Basic Lectures Richard Martin University of Illinois at Urbana-Champaign, USA 9:40 11:15 Basics: Background material and prerequisites Abhijit Mookerjee SNBNCBS, Kolkata, India 11:20-11:40 Coffee Break Session 2: Chair: Richard M. Martin 11:40-12:55 Density Functional Theory I Manoj Harbola IIT ,Kanpur, India 12:55 - 13:55 Lunch Session 3: Chair: Abhijit Mookerjee 13:55- 14:50 Kohn-Sham Calculations Richard Martin University of Illinois at Urbana-Champaign, USA 14:55- 16:10 Caffθ Lungo Break! Session 4: Chair: David Vanderbilt 16:10 -17:35 What is special about surfaces?
Stephen JenkinsUniversity of Cambridge
Tuesday July 11, 2006 Session 1: Chair: Stephen Jenkins 9:00-10:10 Pseudopotentials David Vanderbilt Rutgers University, USA 10:15 - 10:30 Coffee Break Session 2: Chair: N.S. Vidhyadhiraja 10:30 11:55 Iterative numerical methods Marco Buongiorno Nardelli North Carolina State University, USA 12:00 - 14:00 Lunch Session 4: Chair: Richard Martin 14:00 14:55 Introduction to Classical Molecular Dynamics Srikanth Sastry JNCASR, Bangalore, India 15:00 15:55 Introduction to Ab Initio Molecular Dynamics Roberto Car Princeton University, USA 16:00 16:30 Coffee Break Session 4: Chair:G.U. Kulkarni 16:30 17:40 Overview of nanostructures Marco Buongiorno Nardelli North Carolina State University, USA If time permits, this will be followed by a discussion on alternatives to plane-wave-based methods. Wednesday July 12, 2006 Session 1: Chair: Umesh V. Waghmare 9:00-9:55 Determining second and higher derivatives of the energy; phonons. Stefano Baroni SISSA, Trieste, Italy 10:00- 10:55 What is special about electric fields in solids? Ivo Souza University of California, Berkeley, USA 11:00 11:30 Coffee Break Session 2: Chair: Rajendra Prasad 11:30- 12:25 Density functional theory II Manoj Harbola Indian Institute of Technology, Kanpur, India 12:30 14:00 Lunch Session 3: Chair: Priya Mahadevan 14:00 14:55 Magnetism and spin density theory Gayanath Fernando University of Connecticut, USA 15:00 15:25 Coffee Break Session 4: Chair: Ivo Souza 15:25 16:50- Introduction to Functional Materials Nicola Spaldin University of California, Santa Barbara, USA 18:30 20:00 Buffet Supper20:00-Evening session: Discussion, advanced topics, questions .
PART II WORKSHOP ON COMPUTATIONAL MATERIALS THEORY Thursday, July 13Functional Materials 08:30-09:20 Registration Session 1: Chair: David Vanderbilt 09:20-09:30 Opening remarks MRS Rao, President, JNCASR & Sandro Scandolo ICTP, Trieste, Italy 09:30-10:15 "Computational design of contraindicated multifunctional materials" Nicola Spaldin, UC Santa Barbara, USA 10:20-10:50 coffee break Session 2: Chair: Subhradip Ghosh 10:50-11:35 "First Principles electronic structure and design of half-metallic magnets" Indra Dasgupta, IIT Mumbai, India 11:40-12:25 "Efficient ab initio calculation of the anomalous Hall conductivity by Wannier interpolation" Ivo Souza, UC Berkeley, USA 12:30-12:40 Group Photograph 12:40-14:00 lunch break Session 3: Chair: S. Balasubramanian 14:00-14:45 "Ab-initio MD of melting and nucleation phenomena" Roberto Car, Princeton, USA 14:50-15:35 Magnetism in CMR material Tl2Mn2O7 and its dependence on pressure and doping" Tanusri Saha-Dasgupta, SNBNCBS, Kolkata, India 15:40-16:10 coffee break Session 4: Chair: Swapan K. Pati 16:10-16:55: "Unusual features in magnetism and magnetoresistance of double perovskite oxides" D.D. Sarma, IISc, Bangalore, India 17:00-17:45: "Electronic Structures of Novel Organic Solids: single-component organic conductors and organic ferroelectrics" Kiyoyuki Terakura, University of Hokkaido, Sapporo, Japan 17:50-18:15: Break 18:15 --- Poster session / Buffet Reception (in corridors and main dining hall of JNCASR). Friday, July 14Nanosystems Session 1: Chair: Ganapathy Ayappa 9:00-9:45 "Nanoscale engineering of active and passive functional materials: from energy-absorption to molecular actuation" Nicola Marzari, MIT, USA 9:50-10:35 "Melting in finite size systems: Some issues Dilip Kanhere, University of Pune, India 10:40-11:10 coffee break Session 2: Chair: K.D. Sen 11:10-11:55: "Recent advances in the modeling of the physics and chemistry of carbon nanotubes" Marco B. Nardelli, NCSU, USA 12:00-12:45: "Simulating the dynamical properties of (large) nano-systems using a novel approach to time-dependent density-functional theory" Stefano Baroni, SISSA and DEMOCRITOS, Trieste, Italy 12:50-14:30 lunch break Session 3: Chair: Rajendra Prasad 14:30-15:15 " Robust Semi-Empirical Hamiltonians for Predictive Materials Simulations:
Structural Studies of Silicon-based and Carbon-based Nanostructures "
C.S. Jayanthi, University of Louisville, USA 15:20-16:05: Quantum kinetic simulations of electron transport in nanosystems" Ralph Gebauer, ICTP, Trieste, Italy 16:10-16:40 coffee break Session 4: Chair: Narayani Choudhury 16:40-17:25 "Understanding and design of nanomaterials by computer simulations" Vijay Kumar, Chennai, India 19:30 --- Conference Banquet, CIE gardens, Cunningham Road Saturday, July 15Surface Science Session 1: Chair: Aparna Chakrabarti 9:00-9:45: "Epitaxial Growth of Transition-metal Silicides on Silicon" Peter Kratzer, Duisburg, Germany 9:50-10:35: "Catalysts design from first-principles: towards highly active and stable Au-based catalysts" Zhipan Liu, Fudan, China 10:40-11:10 coffee break Session 2: Chair: Prasenjit Sen 11:10-11:55: "Formation and Splitting of Paired Hydroxyl Groups on Reduced TiO2(110)" Bjork Hammer, Aarhus, Denmark 12:00-12:45: "Engineering the reactivity of metal catalysts: low temperature methanol synthesis" Stefano de Gironcoli, SISSA and DEMOCRITOS, Trieste, Italy 12:50-14:30 lunch break Session 3: Chair: Lavanya Ramanaiah 14:30-15:15: "Towards Chiral Catalysis at Surfaces: Structure, Symmetry and Stereograms" Stephen Jenkins, Cambridge, UK 15:20 - 16:05: "New phenomena in alkali halide surfaces near the melting point: nonmelting and nanofriction" Erio Tosatti, SISSA/ICTP/Democritos, Trieste, Italy 16:10 16:40: Coffee Break Session 4: Chair: Sandro Scandolo 16:40-17:25: "Adsorption, diffusion, and reaction at nanostructured metal surfaces: the role of the local enviroment and co-adsorbates" Talat Rahman, Kansas State University, USA 17:30-17:50: "Concluding remarks" Richard Martin, University of Illinois at Urbana-Champaign, USA 17:50-18:00: Thanks Shobhana Narasimhan Part III Hands On Tutorials using the Quantum ESPRESSO Distribution Monday July 17, 2006 9:00 10:30 Welcome and introduction (Stefano Baroni) 10:30 10:45 Coffee Break 10:45 12:15 Quantum Espresso project + Installation (Paolo Giannozzi) 12:15 13:45 Lunch Break 13:45 15:30 A first example (Stefano de Gironcoli) 15:30 17:00 GUI + XCrysDens (Raghani Pushpa + Ralph Gebauer) Simple assignment 19:30 20:30 Dinner Tuesday July 18, 2006 9:00 10:30 k-points,metals, smearing (Nicola Marzari) 10:30 10:45 Coffee Break 10:45 12:15 Magnetism (LSDA, LSDA+U) (Ralph Gebauer) 12:15 13:45 Lunch Break -13:45 15:30 Cutoff, supercells examples (Stefano de Gironcoli + Shobhana Narasimhan) 15:30 17:00 Forces/Stresses Relaxations (Carlo Sbraccia / Ralph Gebauer) More complex assignment 19:30 20:30 Dinner Wednesday July 19, 2006 9:00 10:30 First Principles Molecular Dynamics (Sandro Scandolo) 10:30 10:45 Coffee Break 10:45 12:15 Guided Practice (Sandro Scandolo + Carlo Sbraccia + Mal-Soon Lee) 12:15 13:45 Lunch Break 13:45 15:30 Guided practice (Sandro Scandolo + Carlo Sbraccia + Mal-Soon Lee ) 15:30 17:00 Project work 19:30 20:30 Dinner
Thursday July 20, 2006 9:00 10:30 Nudged Elastic Band (Carlo Sbraccia + Raghani Pushpa) 10:30 10:45 Coffee Break 10:45 12:15-Pseudopotentials (A. Dal Corso) 12:15 13:45 Lunch Break 13:45 15:30 Guided practice (frozen phonon, BO-MD vs CP, NEB) (Paolo Giannozzi, Stefano de Gironcoli, Carlo Sbraccia, Prasenjit Ghosh) 15:30 17:00 Project work 19:30 20:30 Dinner Friday July 21, 2006 9:00 10:30 -Phonon dispersion with DFPT (Andrea Dal Corso) 10:30 10:45 Coffee Break 10:45 12:15-Higher derivatives (Paolo Giannozzi) 12:15 13:45 Lunch Break 13:45 15:30 Guided practice (phonon dispersion, QHA) (Andrea Dal Corso, Paolo Giannozzi, Stefano de Gironcoli) 15:30 17:00 Project work 19:30 20:30 Dinner Saturday July 22, 2006 9:00 10:30 Practical issues on mathematical libraries (BLAS,LAPACK,FFTW) and parallel implementation and installation (MPI..) (Stefano de Gironcoli, Paolo Giannozzi) 10:30 10:45 Coffee Break 10:45 12:15 Guided practice (summary + discussion of problems) (Stefano de Gironcoli, Paolo Giannozzi, Shobhana Narasimhan) 12:15 12:25 Signing off! (Stefano de Gironcoli, Umesh V. Waghmare) 12:25 13:45 Lunch