First Conference of Asian Consortium for Computational Materials Science |
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Contributed Papers: Titles
C1 First Principles Studies of Nano-structures of Silicon Q. Sun, Q. Wang, T.M. Briere, V. Kumar, and Y. Kawazoe Institute for Materials Research, Tohoku University, Sendai 980-8577, Japan P. Jena Physics Department, Virginia Commonwealth University, Richmond, Virginia 23284-2000, U.S.A. Email: sunq@imr.edu C2 Structural Phase Transition and Metallization of BSb under Pressure G. Vaitheeswaran and M Rajagopalan Department of Physics, Anna University, Chennai 600025,India and Sankar P Sanyal Department of Physics, University of Bhopal, Bhopal 462026,India Email: spsanyal@bom6.vsnl.net.in C3 Electronic structure and ground state properties of LaX (X = P, As, Sb, Bi) under pressure. Vaitheeswaran G., Kanchana V., Rajagopalan M. Department of Physics, Anna University, Chennai-25, India Email: gvaithee@hotmail.com C4 Electronic structure and structural phase transitions of Lanthanum mono chalcogenides under pressure M. Rajagopalan, G. Vaitheeswaran, and V. Kanchana Department of Physics, Anna University, Chennai-25, India Email: gvaithee@hotmail.com C5 Local reactivity descriptors to predict the strength of Lewis Acid sites in alkali cation-exchanged zeolites Ramesh Ch. Deka Dept of Chemical Sciences, Tezpur University, Napaam, Tezpur -794 018 Assam, India Email: ramesh@tezu.ernet.in C6 Ab-initio study of the structural properties of Berlinite alpha-AlPO4 under pressure L. M. Ramaniah(1), S. M. Sharma(1), K. Kunc(2) and N.Garg(1) 1 Bhabha Atomic Research Centre, 7foombay, Mumbai. 2CNRS and University ofP. and M. Curie, Paris. Email: lavanya@apsara.barc.ernet.in C7 Ni-Mo Alloy : Experimental Results Vs. Electronic Structure Calculations A. Arya, G.K. Dey, Vijay K. Vasudevan and S. Banerjee Bhabha Atomic Research Centre, Trombay, Mumbai, India Email: aarya@chem.ucla.edu
C8 Effect of Co doping on the magnetism and phase stabilityof lithiated manganese oxides R. Prasad and R. Benedek Department of Physics, Indian Institute of Technology, Kanpur 208 016, India and Chemical Technology Division, Argonne National Laboratory, Argonne IL 60439, U.S.A. Email: rprasad@iitk.ac.in. C9 Ground state structures and properties of small hydrogenated silicon clusters D. Balamurugan and R. Prasad Department of Physics, Indian Institute of Technology, Kanpur 208 016, India Email: balad@iitk.ac.in C10 On the Stabilty of Rhenium upto 1 Tpa Pressure A.K.Verma1, P. Ravindran2, , R.S. Rao1, B.K. Godwal1 and R. Jeanloz3 1High Pressure Physics Division, Bhabha Atomic Research Centre, Mumbai -400 085, India 2 Department of Chemistry, University of Oslo, Blindern N-0315, Oslo, Norway 3Department of Geology & Geophysics, University of California, Berkeley, California 94720, USA Email: hpps@magnum.barc.ernet.in C11 Transferability of Tight-Binding Model from the Third-generation LMTO method: Application to Carbon D. Nguyen-Manh, T. Saha-Dasgupta and O. K. Andersen Oxford Univ., U K SNBNCBS, India, Max-Planck-Institut fuer Festkoerperforschung, Stuttgart Email:manh.nguyen@materials.oxford.ac.uk C12 Obtaining Kohn-Sham potential without taking the functional derivative Manoj K. Harbola(1) and K.D. Sen(2) Department of Physics, Indian Institute of Technology, Kanpur 208016, India School of Chemistry, University of Hyderabad, Hyderabad 400135, India Email: mkh@iitk.ac.in C13 First Principle Calculations Of {\rm Li-Sn} Clusters Kavita Joshi, D. G. Kanhere Dept of Physics, University of Pune,Pune, India Email: kavitaj@physics.unipune.ernet.in C14 Small tin clusters: An {\it ab-initio} study of neutral and cation clusters C. Majumder, V. Kumar, H. Mizuseki, and Y. Kawazoe Institute for Materials Research, Tohoku University, Sendai, Japan Email: majumder@imr.edu C15 Variations in First Principles Calculated Defect Energies in GaAs and Their Effect on Practical Predictions Deepak1, D. Balamurugan2 and K. Nandi1 1 Department of Materials and Metallurgical Engineering 2 Department of Physics, Indian Institute of Technology, Kanpur 208016, India Email: saboo@iitk.ac.in
C16 Electronic Structure and Superconductivity in MgB2 P. Modak, R. S. Rao, B. K. Godwal and S. K. Sikka High Pressure Physics Division, Bhabha Atomic Research Centre, Mumbai -400 085, India Email: hpps@magnum.barc.ernet.in C17 Computational Techniques for Quantum Electron Dynamics Naoki Watanabe and Masaru Tsukada University of Tokyo,Tokyo, Japan Email: naoki@cms.phys.s.u-tokyo.ac.jp C18 Oscillatory interlayer magnetic coupling and induced magnetism in Fe/Nb multilayers Nitya Nath Shukla and R. Prasad Department of Physics, Indian Institute of Technology, Kanpur 208016, India Email: nitya@iitk.ac.in C19 Application of Genetic Algorithms to Hydrogenated Silicon Clusters Nirupam Chakraborti 1and R.Prasad 2 1Department of Metallurgical and Materials Engineering, Indian Institute of Technology, Kharagpur 721302 2Department of Physics,Indian Insdtitute of Technology, Kanpur Indian Institute of Technology, Kanpur 208 016 Email: rprasad@iitk.ac.in
C20 Electronic Structure of Semiconductor Qds: SHADE and Artificial Atoms Vijay A. Singh and V. Ranjan Physics Department, Indian Institute of Technology, Kanpur,-208016, INDIA. Email: vranjan@iitk.ac.in C21 Simple Explanation for the Reentrant Ferromagnetism in Some Magnetic Perovskites Bach Thanh Cong, Pham Ngoc Anh Huy Faculty of physics Hanoi University of Science,334 Nguyen Trai Street , Hanoi, Vietnam. email : cong@cms.edu.vn C22 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, Block JD, Sector III, Salt Lake Calcutta 700091, India email: sugata@bose.res.in C23 Prediction of Phase Transformation During the Processing of Alloys - A Faster Algorithm S.Ranganathan and P.Ramachandrarao National Metallurgical Laboratory, Jamshedpur 831 007, India Email: raghu10101@yahoo.co.in C24 Ab-initio study of electronic and optical properties of Thorium monopnictides S. Kumar Physics Department Institute of Engg. & Technology, MJP Rohilkhand University, Bareilly - 243 006, India S. Auluck Department of Physics, University of Roorkee, Roorkee - 247 667, India Email: drsudhirkumar_in@yahoo.com C25 Thermal effects on the electron momentum distribution in Li Anjali Kshirsagar Dept of Physics, University of Pune, Pune 411 007, India Email: anjali@physics.unipune.ernet.in C26 Study of the electronic structure of semiconducting quantum dots Anjali Kshirsagar Dept of Physics, University of Pune, Pune 411 007, India Email: anjali@physics.unipune.ernet.in C27 Anomalous Magnetic Moments of Manganese Clusters T. M. Briere, M. Sluiter, V. Kumar, and Y. Kawazoe 1Institute for Materials Research, Tohoku University, 2-1-1 Katahira, Aoba-ku, Sendai, 980-8577, Japan Email: briere@imr.edu C28 Structural Stability and Site Preference of Zr in Ti_2ZrAl C. Ravi and R. Asokamani Division of Science and Humanities, MIT Campus, Anna University, Chennai - 600 044, INDIA Email: vcravi@hotmail.com C29 Structure factors of amorphous Zr-Ni alloys using Hypernetted Chain (HNC) Equation Kirit N. Lad, K. G. Raval and Arun Pratap Condensed Matter Physics Laboratory, Applied Physics Department, Faculty of Technology and Engineering, M. S. University of Baroda, Vadodara - 390 001.India Email: (received in mail) C30 Density functional study of structural and electronic properties of small mixed sodium-lithium clusters M. D. Deshpande and D. G. Kanhere Department of Physics, University of Pune, Pune 411007, India Email: mdd@physics.unipune.ernet.in C31 Ab initio density functional studies of CO adsorption on Ni surfaces. Vaishali Shah and David S. Sholl, Department of Chemical Engineering, Carnegie Mellon University, Pittsburgh, PA 15213, U S A Email: vaishali@andrew.cmu.edu C32 Computer simulation assisted development of metal matrix composites for tribological applications D.P. Mondal, S. Das, A.H. Yegneswaran and N. Ramakrishnan Regional Research Laboratory (CSIR), Bhopal - 462 026 Email: ahyegneswaran@rrlbpl.org C33 Phase transitions in arm-chair and zig-zag type single wall carbon nanotube crystals under pressure Vijay Kumar1,2, M. Sluiter1, and Y. Kawazoe1 1Institute for Materials Research, Tohoku University, 2-1-1 Katahira Aoba-ku, Sendai 980-8577, Japan 2Dr. Vijay Kumar Foundation, K.K. Nagar (West), Chennai-600078, India Email: kumar@imr.edu
C34 Microstructure study of laser surface cladding of bearing materials G. Phanikumar, P. Dutta* and K. Chattopadhyay Department of Metallurgy, *Department of Mechanical Engineering Indian Institute of Science, Bangalore 560 012 INDIA Email: phani@metalrg.iisc.ernet.in
C35 Ab initio theory of ferroelectric materials Umesh V Waghmare Theoretical Science Unit J Nehru Centre for Advanced Scintific Research, Jakkur, Bangalore, 560 064 India Email: waghmare@jncasr.ac.in
C36 Adatom-induced reconstruction of the Pt(111) surface Raghani Pushpa and Shobhana Narasimhan Theoretical Sciences Unit, Jawaharlal Nehru Centre for Advanced Scientific Research, Jakkur PO, Bangalore-560 064, India Email : pushpa@jncasr.ac.in
C37 First-principles electronic structure of the delafossites AAlO_2 (A = Cu, Ag, Au): Evolution of d^10-d^10 interactions Hem Chandra Kandpal and Ram Seshadri Solid State and Structural Chemistry Unit Indian Institute of Science, Bangalore 560 012 India Email: seshadri@sscu.iisc.ernet.in, FAX: (91) 80 360 1310
C38 Electronic Properties of Supercooled liquid Si Ashwin S. S, Srikanth Sastry, Umesh Waghmare Theoretical Sciences Unit, Jawaharlal Nehru Centre for Advanced Scientific Research, Jakkur PO, Bangalore-560 064, India Email : ashwinss@jncasr.ac.in
C39 Effects of electron-electron and electron-phonon interactions on molecular conductance: a mean-field study Swapan K Pati Theoretical Sciences Unit, Jawaharlal Nehru Centre for Advanced Scientific Research, Jakkur PO, Bangalore-560 064, India Email: pati@jncasr.ac.in
C40 Performance of XC functionals in calculating anharmonic properties Thermal behaviour of bulk copper Shobhana Narasimhan, JNCASR, Jakkur Bangalore 560 064, India and Stefano de Gironcoli, SISSA, Trieste, Italy. Email: shobhana@jncasr.ac.in C41 Analysis of d to s bonding in GaN through electron localization function M. Krishnan and U V Waghmare JNCASR, Jakkur, Bangalore, 560 064 India Email: mkrishna@jncasr.ac.in C42 Liquid-Liquid Phase Transition and Crystallisation in Supercooled Liquid Silicon Srikanth Sastry and C. Austen Angell JNCASR, Jakkur, Bangalore, 560 064 India Email: sastry@jncasr.ac.in
C43 SPINODAL DECOMPOSITION IN FINE GRAINED MATERIALS H. Ramanarayan and T.A. Abinandanan Department of Metallurgy, Indian Institute of Science Bangalore 560 012. INDIA Email: ram@metalrg.iisc.ernet.in
C44 SPINODAL DECOMPOSITION IN TERNARY ALLOYS Saswata Bhattacharyya and T.A.Abinandanan Department of Metallurgy, Indian Institute of Science Bangalore 560 012. INDIA Email: saswata@metalrg.iisc.ernet.in
C45 A DMRG study of Polyacenes Y. Anusooya Pati, C. Raghu and S. Ramasesha Solid State Chemistry Unit, Indian Institute of Science Bangalore 560 012. INDIA Email: anusooya@sscu.iisc.ernet.in
C46 Glass transition and Dynamical heterogeneities in Charged Colloids Subjected to Pressure P.S. Mohanty, B.V.R Tata, and M.C Valsakumar Material Science Division, Indira Gandhi Centre for Atomic Research, Kalpakkam –603 102, Tamil Nadu.
Email: preeti@igcar.ernet.in
C47 Melting of metallic clusters studied by ab initio electronic structure methods S. A. Blundell(1), D. G. Kanhere(2), A. Vichare(2) and R. Zope(1) (1)D'{e}partement de Recherche Fondamentale surla Mati\`{e}re Condens\'{e}e CEA-Grenoble, 17 rue des Martyrs, F-38054 Grenoble CEDEX 9, France (2) Department of Physics, University of Pune, Pune 411007, India Email: C48 Dynamical Phase Transition in some models of surface growth Buddhapriya Chakrabarti & Chandan Dasgupta Department of Physics, Indian Institute of Science, Bangalore - 560 012, India. Email : buddho@physics.iisc.ernet.in
C49 High Pressure study of adamantane: Variable shape simulations upto 25 GPa N. Arul Murugan1, R. S. Rao2, S. Yashonath1, S. Ramasesha1 and B. K. Godwal2 1 Solid State & Structural Chemistry Unit, Indian Institute of Science, Bangalore - 560 012, India. 2 High Pressure Physics Division, Atomic Research Centre, Purnima Labs, Mumbai - 400 085, India. Email : murugan@sscu.iisc.ernet.in
C50 Investigations of Dynamics of Propane Molecules in Zeolite NaY with Molecular Dynamics Simulation and Quasielastic Neutron Scattering Studies Ahmed Sayeed1, S. Mitra2, A.V. Anil Kumar1, R. Mukhopadhyay2, S. Yashonath1, S. L. Chaplot2 1Solid state and Structural Chemistry Unit, Indian Institute of Science, Bangalore-560012 2Solid State Physics Division, Bhabha Atomic Research Centre, Trombay, Mumbai-400 085 Email : sayeed@sscu.iisc.ernet.in C51 Vortices in a periodic array of pinning centers Toby Joseph and Chandan Dasgupta Department of Physics Indian Institute of Science Bangalore - 560 012, India. Email : toby@physics.iisc.ernet.in
C52 Directed Semiflexible Equilibrium Polymers : A Lattice Model. A. Chatterji; R. Pandit Department of Physics, Indian Institute of Science, Bangalore - 560012. India. Email : apratim@physics.iisc.ernet.in; rahul@physics.iisc.ernet.in
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