pp 1-2 January 2003 Proceedings of the first conference of the “Asian Consortium for Computational Materials Science (ACCMS-1)”, Bangalore, 2001

Foreword

G P Das V Kumar S Ranganathan U V Waghmare

pp 3-12 January 2003 Proceedings of the first conference of the “Asian Consortium for Computational Materials Science (ACCMS-1)”, Bangalore, 2001

Density functional theory and multiscale materials modeling

Swapan K Ghosh

pp 13-17 January 2003 Proceedings of the first conference of the “Asian Consortium for Computational Materials Science (ACCMS-1)”, Bangalore, 2001

Realization of prediction of materials properties by ab initio computer simulation

Yoshiyuki Kawazoe

pp 19-26 January 2003 Proceedings of the first conference of the “Asian Consortium for Computational Materials Science (ACCMS-1)”, Bangalore, 2001

Third-generation muffin–tin orbitals

O K Andersen T Saha-Dasgupta S Ezhov

pp 27-32 January 2003 Proceedings of the first conference of the “Asian Consortium for Computational Materials Science (ACCMS-1)”, Bangalore, 2001

Tight-binding model for carbon from the third-generation LMTO method: A study of transferability

D Nguyen-Manh T Saha-Dasgupta O K Andersen

pp 33-41 January 2003 Proceedings of the first conference of the “Asian Consortium for Computational Materials Science (ACCMS-1)”, Bangalore, 2001

Projector augmented wave method: ab initio molecular dynamics with full wave functions

Peter E Blöchl Clemens J Först Johannes Schimpl

pp 43-51 January 2003 Proceedings of the first conference of the “Asian Consortium for Computational Materials Science (ACCMS-1)”, Bangalore, 2001

Environmentally dependent bond-order potentials: New developments and applications

D Nguyen-Manh D G Pettifor D J H Cockayne M Mrovec S Znam V Vitek

pp 53-62 January 2003 Proceedings of the first conference of the “Asian Consortium for Computational Materials Science (ACCMS-1)”, Bangalore, 2001

Multi-scale modeling strategies in materials science—The quasicontinuum method

Vijay B Shenoy

pp 63-67 January 2003 Proceedings of the first conference of the “Asian Consortium for Computational Materials Science (ACCMS-1)”, Bangalore, 2001

Many electron effects in semiconductor quantum dots

R K Pandey Manoj K Harbola V Ranjan Vijay A Singh

pp 69-74 January 2003 Proceedings of the first conference of the “Asian Consortium for Computational Materials Science (ACCMS-1)”, Bangalore, 2001

Obtaining Kohn–Sham potential without taking the functional derivative

Manoj K Harbola K D Sen

pp 75-78 January 2003 Proceedings of the first conference of the “Asian Consortium for Computational Materials Science (ACCMS-1)”, Bangalore, 2001

Exchange–correlation errors at harmonic and anharmonic orders: the case of bulk Cu

Shobhana Narasimhan Stefano De Gironcoli

pp 79-89 January 2003 Proceedings of the first conference of the “Asian Consortium for Computational Materials Science (ACCMS-1)”, Bangalore, 2001

A first-principles thermodynamic approach to ordering in binary alloys

Abhijit mookerjee Tanusri Saha-Dasgupta I Dasgupta A Arya S Banerjee G P Das

pp 91-96 January 2003 Proceedings of the first conference of the “Asian Consortium for Computational Materials Science (ACCMS-1)”, Bangalore, 2001

Double stripe reconstruction of the Pt(111) surface

Raghani Pushpa Shobhana Narasimhan

pp 97-103 January 2003 Proceedings of the first conference of the “Asian Consortium for Computational Materials Science (ACCMS-1)”, Bangalore, 2001

Site preference of Zr in Ti₃Al and phase stability of Ti₂ZrAl

C Ravi R Asokamani

pp 105-107 January 2003 Proceedings of the first conference of the “Asian Consortium for Computational Materials Science (ACCMS-1)”, Bangalore, 2001

Electronic properties of magnetically doped nanotubes

Keivan Esfarjani Z Chen Y Kawazoe

pp 109-114 January 2003 Proceedings of the first conference of the “Asian Consortium for Computational Materials Science (ACCMS-1)”, Bangalore, 2001

Novel caged clusters of silicon: Fullerenes, Frank–Kasper polyhedron and cubic

Vijay Kumar

pp 115-116 January 2003 Proceedings of the first conference of the “Asian Consortium for Computational Materials Science (ACCMS-1)”, Bangalore, 2001

Structures of Mn clusters

Tina M Briere Marcel H F Sluiter Vijay Kumar Yoshiyuki Kawazoe

pp 117-121 January 2003 Proceedings of the first conference of the “Asian Consortium for Computational Materials Science (ACCMS-1)”, Bangalore, 2001

Ground state structures and properties of small hydrogenated silicon clusters

R Prasad

pp 123-125 January 2003 Proceedings of the first conference of the “Asian Consortium for Computational Materials Science (ACCMS-1)”, Bangalore, 2001

Ground state structures and properties of Si₃H_𝑛 (𝑛 = 1–6) clusters

D Balamurugan R Prasad

pp 127-130 January 2003 Proceedings of the first conference of the “Asian Consortium for Computational Materials Science (ACCMS-1)”, Bangalore, 2001

Application of genetic algorithms to hydrogenated silicon clusters

N Chakraborti R Prasad

pp 131-135 January 2003 Proceedings of the first conference of the “Asian Consortium for Computational Materials Science (ACCMS-1)”, Bangalore, 2001

Theoretical study of superconductivity in MgB₂ and its alloys

P P Singh

pp 137-141 January 2003 Proceedings of the first conference of the “Asian Consortium for Computational Materials Science (ACCMS-1)”, Bangalore, 2001

Electronic structure and superconductivity of MgB₂

D M Gaitonde P Modak R S Rao B K Godwal

pp 143-146 January 2003 Proceedings of the first conference of the “Asian Consortium for Computational Materials Science (ACCMS-1)”, Bangalore, 2001

Oscillatory interlayer magnetic coupling and induced magnetism in Fe/Nb multilayers

Nitya Nath Shukla R Prasad

pp 147-150 January 2003 Proceedings of the first conference of the “Asian Consortium for Computational Materials Science (ACCMS-1)”, Bangalore, 2001

Effect of Co on the magnetism and phase stability of lithiated manganese oxides

R Prasad R Benedek M M Thackeray

pp 151-154 January 2003 Proceedings of the first conference of the “Asian Consortium for Computational Materials Science (ACCMS-1)”, Bangalore, 2001

Simple explanation for the reentrant magnetic phase transition in Pr_0.5Sr_0.41Ca_0.09MnO₃ perovskite

B T Cong P N A Huy N H Long D D Long

pp 155-158 January 2003 Proceedings of the first conference of the “Asian Consortium for Computational Materials Science (ACCMS-1)”, Bangalore, 2001

Total energy calculation of perovskite, BaTiO₃, by self-consistent tight binding method

B T Cong P N A Huy P K Schelling J W Halley

pp 159-163 January 2003 Proceedings of the first conference of the “Asian Consortium for Computational Materials Science (ACCMS-1)”, Bangalore, 2001

Linear and nonlinear optical properties of borate crystals as calculated from the first principles

Ding-Sheng Wang

pp 165-168 January 2003 Proceedings of the first conference of the “Asian Consortium for Computational Materials Science (ACCMS-1)”, Bangalore, 2001

Electronic structure and optical properties of thorium monopnictides

S Kumar S Auluck

pp 169-173 January 2003 Proceedings of the first conference of the “Asian Consortium for Computational Materials Science (ACCMS-1)”, Bangalore, 2001

Variations in first principles calculated defect energies in GaAs and their effect on practical predictions

Deepak D Balamurugan K Nandi

pp 175-181 January 2003 Proceedings of the first conference of the “Asian Consortium for Computational Materials Science (ACCMS-1)”, Bangalore, 2001

On the electronic structure and equation of state in high pressure studies of solids

B K Godwal P Modak R S Rao

pp 183-187 January 2003 Proceedings of the first conference of the “Asian Consortium for Computational Materials Science (ACCMS-1)”, Bangalore, 2001

On the stability of rhenium up to 1 TPa pressure against transition to the bcc structure

A K Verma P Ravindran R S Rao B K Godwal R Jeanloz

pp 189-192 January 2003 Proceedings of the first conference of the “Asian Consortium for Computational Materials Science (ACCMS-1)”, Bangalore, 2001

Spinodal decomposition in fine grained materials

H Ramanarayan T A Abinandanan

pp 193-197 January 2003 Proceedings of the first conference of the “Asian Consortium for Computational Materials Science (ACCMS-1)”, Bangalore, 2001

A study of phase separation in ternary alloys

Saswata Bhattacharyya T A Abinandanan

pp 199-205 January 2003 Proceedings of the first conference of the “Asian Consortium for Computational Materials Science (ACCMS-1)”, Bangalore, 2001

Effect of alloying on the electronic structure and magnetic properties of Fe, Co and Ni with Au and Ag

Ashish Bhattacharjee Mesbahuddin Ahmed Abhijit Mookerjee Amal Halder