Titles: Invited Talks Abstracts: Invited Talks Titles: Contributions, Posters Abstracts: Contributions, Posters

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