First Conference of Asian Consortium for Computational Materials Science

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Program Titles: Invited Talks Abstracts: Invited Talks Titles: Contributions Abstracts: Contributions

ACCMS-1 Programme
Wednesday, November 28
(Venue: Hotel Ashok)

19:00 Welcome and Reception

Thursday, November 29
(Venue: Faculty Hall, IISc)

08:30 Registration

09:00 - 9:30 Inaguration
Prof. C N R Rao, Prof. Y Kawazoe, Prof. S V Subramanyam

09:30 -10:20 Session 1: Materials Modelling & Simulation
Chair : S.K. Joshi

09:30 IT-09 Density functional theory of materials modelling at different length scales
S. K. Ghosh, Bhabha Atomic Research Centre, Mumbai, India

09:55 IT-14 How to Realize Prediction of Materials Properties by Computer Simulation
Yoshiyuki Kawazoe, Institute for Materials Research, Tohoku University, Sendai, Japan

10:20 - 10:50 Coffee Break

10:50 - 12:45 Session 2: Methodology-I
Chair : R. Seshadri

10:50 IT-02 Third-Generation Muffin-Tin Orbitals
O.K. Andersen, Max Planck Institute for Solid State Research, Stuttgart, Germany

11:15 IT-03 The projector augmented wave method: ab-initio molecular dynamics with full wave functions
Peter E. Bloechl,, Clausthal University of Technology, Germany

11:40 IT-11 The ABINIT software project
Xavier GONZE, U. Catholique de Louvain, Louvain-la-Neuve, Belgium

12:05 CT-12 Obtaining Kohn-Sham potential without taking the functional derivative
Manoj Harbola, Indian Institute of Technology, Kanpur , India

12:20 IT-25 Theory, modelling and simulation of materials
Michael R. Philpott, National University of Singapore

12:45 - 14:00 Lunch Break

(Venue: AMRL Conference Hall, JNCASR, Jakkur)

14:15 - 14:55 Session 3: Clusters-I
Chair : O. K. Anderson

14:15 IT-13 Melting in finite size systems
Dilip G. Kanhere, University of Pune, Pune, India

14:40 CT-22 Stability of silicon clusters under femto-second laser irradiation studied by tight-binding molecular dynamics simulation method
Sugata Mukherjee, S.N. Bose National Centre for Basic Sciences, Calcutta, India

14:55 - 15:20 Coffee Break

15:20-16:35 Session 4: Perovskites

Chair : S. Narasimhan

15:20 IT-29 Microscopic study of Electronic behavior of double perovskite Sr2FeMoO6 and low-dimensional vanadate LiV2O5 using N-MTO method
T. Saha-Dasgupta, S.N. Bose National Centre for Basic Sciences, Kolkata, India.

15:45 IT-06 Electronic structure of magnetic superconductor RuSr2GdCu2O8
Indra Dasgupta, Indian Institute of Technology, Mumbai, India

16:10 IT-05 Total Energy Calculation of Perovskite BaTiO3 by Self-Consistent Tight Binding Method
B. T. Cong, Hanoi University of Science, Hanoi, Vietnam

17:00 Poster Session

19:00 Dinner

Friday, November 30
(Venue: Faculty Hall, IISc)

09:00 - 10:45 Session 5: Phase Transitions and Superconductivity
Chair : T.V. Ramakrishnan

09:00 IT-37 Semiflexible Equilibrium Polymers: Lattice and Continuum Models
Rahul Pandit, Indian Institute of Science, Bangalore, India

09:25 CT-23 Prediction of Phase Transformation During the Processing of Alloys -A Faster Algorithm
S.Ranganathan, National Metallurgical Laboratory, Jamshedpur, India

09:40 IT-31 Superconductivity in MgB2 and Other Diborides: Role of p-Electrons
Prabhakar P. Singh, Indian Institute of Technology, Mumbai, India

10:05 CT-51 Vortices in a periodic array of pinning centers
Toby Joseph, Indian Institute of Science, Bangalore, India.

10:20 Break

10:45 - 11:10 Coffee Break

11:10 - 12:40 Session 6 : Surfaces & Interfaces
Chair : C. Dasgupta

11:10 IT-16 Surface diffusion, growth, and the formation of semiconductor nanostructures
Peter Kratzer, Fritz-Haber-Institut der Max-Planck-Gesellschaft, Berlin, Germany

11:35 IT-23 Theoretical Study on Surface Dynamics
Takahisa Ohno, National Institute for Materials Science, Ibaraki, Japan

12:00 CT-36 Adatom-induced reconstruction of the Pt(111) surface
Shobhana Narasimhan, Jawaharlal Nehru Centre for Advanced Scientific Research, Bangalore, India

12:15 CT-43 Spinodal Decomposition in Fine Grained Materials
T.A.Abinandanan, Indian Institute of Science, Bangalore, India.

12:40 - 14:00 Lunch Break

14:00 - 15:00 Discussion Meeting on Asian Consortium

15:00 - 15:50 Session 7: Clusters-II
Chair : R. Ramaswamy

15:00 IT-17 Novel caged clusters of silicon: Fullerenes, Frank-Kasper polyhedra and cubic
Vijay Kumar, Institute for Materials Research, Tohoku University, Japan

15:25 IT-26 Ground state structures and properties of small hydrogenated silicon clusters
Rajendra Prasad, Indian Institute of Technology, Kanpur, India

15:50 - 16:15 Coffee Break

16:15 - 17:45 Session 8: Alloys & Intermetallics
Chair: D. S. Wang

16:15 IT-22 Environment-dependent bond-order potentials: new developments and applications
D. Nguyen-Manh, Oxford University, Oxford, UK

16:40 IT-21 First principles phase transformations in alloys
Abhijit Mookerjee, S.N. Bose National Centre for Basic Sciences, Kolkata, India

17:05 IT-01 Magnetic properties of FeNi Alloys
Mesbahuddin Ahmed, University of Dhaka, Dhaka, Bangladesh

17:30 CT-07 Ni-Mo Alloy : Experimental Results Vs. Electronic Structure Calculations
S. Banerjee, Bhabha Atomic Research Centre, Trombay, Mumbai.

18:30 Cultural Programme (Venue: Hotel Ashok)

19:30 Banquet (Venue: Hotel Ashok)

Saturday, December 1
(Venue: Faculty Hall, IISc)

09:00 - 10:40 Session 9: Methodology-II
Chair: A. Mookerjee

09:00 IT-34 Towards development of efficient computational approaches for time dependent quantum electronic processes
M. Tsukada, University of Tokyo, Tokyo, Japan

09:25 IT-30 Multiscale Modeling Strategies in Material Science
Vijay B Shenoy, Indian Institute of Technology, Kanpur, India

09:50 IT-08 New Theoretical Approaches to Biomolecular Functions and Laser-induced Material Dynamics and Chemistry
Thomas Frauenheim, University of Paderborn, Germany

10.15 IT-38 Simulation of catalytic materials in media: gas, liquid and solid
Rajappan Vetrivel, GE India Technology Centre, Bangalore, India

10:40 - 11:10 Coffee Break

11:00 - 12:30 Session 10: Nanosturctures & High Pressure
Chair : K. Chattopadhyay

11:00 IT-07 Transport properties in magnetically doped nanotubes
Keivan Esfarjani, Sharif Institute of Technology, Tehran, Iran

11:25 IT-10 New Constant Pressure Molecular-Dynamics Method and Its Application To a Single Nanotube
X. G. Gong, Fudan University, Shanghai, China

11:50 CT-26 Study of the electronic structure of semiconducting quantum dots
Anjali Kshirsagar, University of Pune, Pune, India

12:05 IT-28 On the electronic structure and equation of state in high pressure studies of solids
B. K. Godwal, Bhabha Atomic Research Centre, Trombay, Mumbai

12:30 - 14:00 Lunch Break

14:00 - 15:15 Session 11: Optical Properties
Chair : Michael R. Philpott

14:00 IT-35 Computational Approach to the Understanding of the Linear and
Nonlinear Properties of Practical Nonlinear Optical Crystals
Ding-sheng Wang, Chinese Academy of Sciences, Beijing, China

14:25 IT-36 Modeling Electronic Processes in Organic Light Emitting Diodes
S. Ramasesha, Indian Institute of Science, Bangalore, India

14:50 IT-04 Classical wave band gap material from coated spheres simulations
Lei Zhou, The HK Univ. Sci. Tech., Kowloon, HK

15:15 - 15:50 Coffee Break

16:00 Valedictory Function
Chair: S. Ranganathan


List of Invited Speakers

  1. M. Ahmed, Bangladesh
  2. O. K. Andersen, Germany
  3. P. Bloechl, Germany
  4. B. T. Cong, Vietnam
  5. I. Dasgupta, India
  6. K. Esfarjani, Iran
  7. T. Frauenheim, Germany
  8. S. K. Ghosh, India
  9. Xingao Gong, China
  10. X. Gonze, Belgium
  11. D. Kanhere, India
  12. Y. Kawazoe, Japan
  13. P. Kratzer, Germany
  14. V. Kumar, Japan/India
  15. D. Nguyen-Manh, UK
  16. A. Mookerjee, India
  17. T. Ohno, Japan
  18. R. Pandit, India
  19. M. R. Philpott, Singapore
  20. R. Prasad, India
  21. S. Ramasesha, India
  22. R. S. Rao, India
  23. Tanusri Saha-Dasgupta, India
  24. V. B. Shenoy, India
  25. Prabhakar P. Singh, India
  26. M. Tsukada, Japan
  27. R. Vetrivel, India
  28. D. S. Wang, China
  29. Lei Zhou, Hong Kong
Program Titles: Invited Talks Abstracts: Invited Talks Titles: Contributions Abstracts: Contributions

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