First Conference of Asian Consortium for Computational Materials Science |
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IT-1 Magnetic properties of FeNi Alloys Mesbahuddin Ahmed Department of Physics, University of Dhaka, Dhaka - 1000, Bangladesh email : netproj@bdcom.com IT-2 Third-Generation Muffin-Tin Orbitals O.K. Andersen, T. Saha-Dasgupta, S. Ezhov, D. Savrasov, L. Tsetseris, O.Jepsen, R.W. Tank, C. Arcangeli, and G. Krier. Max Planck Institute for Solid State Research, D-70506 Stuttgart, Germany email : oka@fkf.mpg.de IT-3 The projector augmented wave method: ab-initio molecular dynamics with full wave functions Peter E. Bloechl, Institute for Theoretical Physics, Clausthal University of Technology, Germany email : Peter.Bloechl@tu-clausthal.de IT-4 Classical wave band gap material from coated spheres C.T. Chan Physics Department Kowloon, Hong Kong IT-5 Total Energy Calculation of Perovskite BaTiO3 by Self-Consistent Tight Binding Method B. T. Cong a, P. N. A. Huy a, P. K. Schelling b , J. W. Halley c (a)- Faculty of Physics, Hanoi University of Science, 334 Nguyen Trai Street , Hanoi, Vietnam. email : cong@cms.edu.vn Argonne National Laboratory, USA School for Physics and Astronomy, University of Minnesota, USA IT-6 Electronic structure of magnetic superconductor RuSr2GdCu2O8 Indra Dasgupta* Department of Physics, Indian Institute of Technology Powai, Mumbai 400 076, India email : dasgupta@phy.iitb.ernet.in Work done in collaboration with T. Saha-Dasgupta, S.N. Bose Centre, Calcutta; O.K. Andersen and O. Jepsen, Max Planck Institut, Stuttgart; V.I. Anisimov, Institute of Metal Physics, Ekaterinburg; G. Baskaran, Institute of Mathematical Sciences, Madras.
IT-7 Transport properties in magnetically doped nanotubes Keivan Esfarjani Department of Physics, Sharif Institute of Technology, Tehran, Iran email : k1@sharif.edu
IT-8 New Theoretical Approaches to Biomolecular Functions and Laser-induced Material Dynamics and Chemistry Thomas Frauenheim, University of Paderborn, Theoretical Physics, Germany email : frauenheim@phys.uni-paderborn.de
IT-9 Density functional theory of materials modelling at different length scales Swapan K. Ghosh Theoretical Chemistry Section, Chemistry Group, RC&CD Division, Bhabha Atomic Research Centre, Mumbai 400 085, India e-mail : skghosh@magnum.barc.ernet.in
IT-10 A New Constant Pressure Molecular-Dynamics Method and Its Application To a Single Nanotube X. G. Gong Department of Physics, Fudan University, 200433-Shanghai, China Institute of Solid State Physics, Chinese Academy of Science, 230031-Hefei, China e-mail : gong@theory.issp.ac.cn
IT-11 The ABINIT software project Xavier GONZE Unite PCPM, U. Catholique de Louvain, B-1348 Louvain-la-Neuve, Belgium Douglas C. ALLAN Corning Inc., Fundamental Res., SP FR 5, Corning, NY 14831 and the ABINIT group email : gonze@pcpm.ucl.ac.be IT-12 The Role of Clusters in the Design of Nano-Scale Systems P. Jena Virginia Commonwealth University Richmond, VA 23284-2000, USA email : pjena@vcu.edu IT-13 Melting in finite size systems Dilip G. Kanhere Department of Physics, University of Pune, Pune 411 007, India e-mail : kanhere@unipune.ernet.in IT-14 How to Realize Prediction of Materials Properties by Computer Simulation Yoshiyuki Kawazoe Institute for Materials Research, Tohoku University, Sendai 980-8577, Japan email : kawazoe@imr.eduIT-15 Ab Initio Calculations and Design of Ceramic Interfaces Masanori Kohyama, Interface Science Research Group, e-mail : m-kohyama@aist.go.jp IT-16 Surface diffusion, growth, and the formation of semiconductor nanostructures Peter Kratzer Fritz-Haber-Institut der Max-Planck-Gesellschaft Faradayweg 4-6, D-14195 Berlin, Germany e-mail : kratzer@fhi-berlin.mpg.de IT-17 Novel caged clusters of silicon: Fullerenes, Frank-Kasper polyhedra and cubic Vijay Kumar Institute for Materials Research, Tohoku University, 2-1-1 Katahira, Sendai, Japan and Dr. Vijay Kumar Foundation, Chennai 600 078, India email : kumar@imr.edu
IT-18 Numerical study of a Zn impurity in high Tc superconductors Ting-Kuo Lee Institute of Physics, Academia Sinica, Taipei 11529, Taiwan and National Center for Theoretical Sciences, Hsinchu, Taiwan email : tklee@phys.sinica.edu.twIT-19 Is carbon nanotube a good candidate for ultimate energy storage? Young Hee Lee Department of Physics, Sungkyunkwan University, Suwon, 440-746, Korea email : leeyoung@yurim.skku.ac.kr
IT-20 Linear scaling (Order-N) methods in electronic structure Urbana, IL 61801, USA email : rmartin@uiuc.edu] IT-21 First principles phase transformations in alloys Abhijit Mookerjee S.N. Bose National Centre for Basic Sciences JD Block, Sector-3, Salt Lake City, Kolkata 700 093, India email : abhijit@boson.bose.res.in IT-22 Environment-dependent bond-order potentials: new developments and applications D. Nguyen-Manh ?, D.G. Pettifor ?, D.J.H. Cockayne?, M. Mrovec ?, S. Znam ?, and V. Vitek ? ? Department of Materials, Oxford University, Park Road, Oxford OX1 3PH, UK ? Department of Materials Science and Engineering, University of Pennsylvania, Philadelphia, Pennsylvania 19104-6272, USA IT-23 Theoretical Study on Surface Dynamics Takahisa Ohno IT-24 Microscopic properties of the defects and hydrogen impurity in ferroelectric perovskites and their effect on the spontaneous polarization Chul Hong Park Research Center for Dielectric and Advanced Matter Physics Pusan National University, Gumjung, Pusan, 609-735, Korea email : cpark@pusan.ac.kr IT-25 Theory, modelling and simulation of materials Michael R. Philpott Department of Materials Science, National University of Singapore email: chmmp@nus.edu.sg
IT-26 Ground state structures and properties of small hydrogenated silicon clusters Rajendra Prasad Department of Physics Indian Institute of Technology, Kanpur 208 016, INDIA email : rprasad@iitk.ac.in IT-27 Boron Induced Modifications of Silicon Surfaces and Nanotubes Marian W. Radny School of Mathematical and Physical Sciences, The University of Newcastle Callaghan, NSW, 2308 Australia email : phmwr@alinga.newcastle.edu.eu IT-28 On the electronic structure and equation of state in high pressure studies of solilds R.S. Rao and B.K. Godwal High Pressure Physics Division, Bhabha Atomic Research Centre, Mumbai-400085, India email : rsrao@apsara.barc.ernet.in 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, JD Block, Sector-3, Bidhan Nagar, Kolkata 700 098 e-mail : tanusri@bose.res.in IT-30 Multiscale Modeling Strategies in Material Science Vijay B. Shenoy Department of Mechanical Engineering Indian Institute of Technology, Kanpur 208 016, INDIA email : vbshenoy@iitk.ac.in IT-31 Superconductivity in MgB2 and Other Diborides: Role of p-Electrons IT-32 Magnetism of ultra-thin ferromagnetic film and nano magnets with antiferromagnetic substrate Ruibao Tao Department of Physics, Fudan University, Shanghai, China email: rbtao@fudan.edu IT-33 Variational Quantum Monte Carlo Approach to High Tc Superconductivity* Nandini Trivedi Tata Institute of Fundamental Research, Homi Bhabha Road, Mumbai 400 005, India IT-34 Towards development of efficient computational approaches for time dependent quantum electronic processes M. Tsukada and N. Watnabe Department of Physics, Graduate School of Science, University of Tokyo Hongo 7-3-1, Bunkyo-ku, Tokyo 1130033, Japan e-mail : tsukada@phys.s.u-tokyo.ac.jp IT-35 Computational Approach to the Understanding of the Linear and Nonlinear Properties of Practical Nonlinear Optical Crystals Ding-sheng Wang Institute of Physics, Chinese Academy of Sciences, Beijing, 100080 China email: dswang@aphy.iphy.ac.cn IT-36 Modeling Electronic Processes in Organic Light Emitting Diodes S. Ramasesha Solid State and Structural Chemistry Unit Indian Institute of Science, Bangalore 560 012, India email: ramasesh@sscu.iisc.ernet.in IT-37 Semiflexible Equilibrium Polymers: Lattice and Continuum Models Apratim Chatterji and Rahul Pandit Department of Physics, Indian Institute of Science, Bangalore 560 012. Email: rahul@physics.iisc.ernet.in IT-38 Simulation of catalytic materials in media: gas, liquid and solid Rajappan Vetrivel GE India Technology Centre, Whitefield Road, Bangalore – 560 066. E-mail: rajappan.vetrivel@geind.ge.com
IT-39 Design extraordinary photonic materials through computer simulations Lei Zhou
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