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Proceedings of the first conference of the “Asian Consortium for
Computational Materials Science (ACCMS-1)”, Bangalore, 2001 |
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FOREWORD
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1 |
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Density functional theory and multiscale materials modeling
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Swapan K Ghosh
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3 |
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Realization of prediction of materials properties by ab initio
computer simulation
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Yoshiyuki Kawazoe
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13 |
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Third-generation muffin–tin orbitals
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O K Andersen, T Saha-Dasgupta and S Ezhov
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19 |
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Tight-binding model for carbon from the third-generation LMTO method:
A study of transferability
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D Nguyen-Manh, T Saha-Dasgupta and O K Andersen
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27 |
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Projector augmented wave method: ab initio molecular dynamics
with full wave functions
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Peter E Blöchl, Clemens J Först and Johannes Schimpl
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33 |
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Environmentally dependent bond-order potentials: New developments
and applications
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D Nguyen-Manh, D G Pettifor, D J H Cockayne, M Mrovec, S Znam and
V Vitek
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43 |
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Multi-scale modeling strategies in materials science—The quasicontinuum
method
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Vijay B Shenoy
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53 |
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Many electron effects in semiconductor quantum dots
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R K Pandey, Manoj K Harbola, V Ranjan and Vijay A Singh
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63 |
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Obtaining Kohn–Sham potential without taking the functional derivative
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Manoj K Harbola and K D Sen
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69 |
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Exchange–correlation errors at harmonic and anharmonic orders:
the case of bulk Cu
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Shobhana Narasimhan and Stefano de Gironcoli
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75 |
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A first-principles thermodynamic approach to ordering in binary
alloys
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Abhijit Mookerjee, Tanusri Saha-Dasgupta, I Dasgupta, A Arya, S Banerjee
and G P Das
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79 |
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Double stripe reconstruction of the Pt(111) surface
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Raghani Pushpa and Shobhana Narasimhan
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91 |
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Site preference of Zr in Ti3Al and phase stability of
Ti 2ZrAl
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C Ravi and R Asokamani
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97 |
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Electronic properties of magnetically doped nanotubes
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Keivan Esfarjani, Z Chen and Y Kawazoe
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105 |
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Novel caged clusters of silicon: Fullerenes, Frank–Kasper polyhedron
and cubic
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Vijay Kumar
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109 |
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Structures of Mn clusters
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Tina M Briere, Marcel H F Sluiter, Vijay Kumar and Yoshiyuki Kawazoe
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115 |
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Ground state structures and properties of small hydrogenated silicon
clusters
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R Prasad
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117 |
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Ground state structures and properties of Si3H
n
(n = 1–6) clusters
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D Balamurugan and R Prasad
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123 |
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Application of genetic algorithms to hydrogenated silicon clusters
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N Chakraborty and R Prasad
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127 |
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Theoretical study of superconductivity in MgB2 and its
alloys
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P P Singh
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131 |
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Electronic structure and superconductivity of MgB
2
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D M Gaitonde, P Modak, R S Rao and B K Godwal
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137 |
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Oscillatory interlayer magnetic coupling and induced magnetism in
Fe/Nb multilayers
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Nitya Nath Shukla and R Prasad
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143 |
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Effect of Co on the magnetism and phase stability of lithiated manganese
oxides
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R Prasad, R Benedek and M M Thackeray
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147 |
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Simple explanation for the reentrant magnetic phase transition in
Pr 0
×
5
Sr0
×
41
Ca0
×
09
MnO3 perovskite
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B T Cong, P N A Huy, N H Long and D D Long
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151 |
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Total energy calculation of perovskite, BaTiO3, by self-consistent
tight binding method
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B T Cong, P N A Huy, P K Schelling and J W Halley
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155 |
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Linear and nonlinear optical properties of borate crystals as calculated
from the first principles
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Ding-Sheng Wang
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159 |
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Electronic structure and optical properties of thorium monopnictides
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S Kumar and S Auluck
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165 |
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Variations in first principles calculated defect energies in GaAs
and their effect on practical predictions
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Deepak, D Balamurugan and K Nandi
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169 |
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On the electronic structure and equation of state in high pressure
studies of solids
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B K Godwal, P Modak and R S Rao
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175 |
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On the stability of rhenium up to 1 TPa pressure against transition
to the bcc structure
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A K Verma, P Ravindran, R S Rao, B K Godwal and R Jeanloz
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183 |
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Spinodal decomposition in fine grained materials
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H Ramanarayan and T A Abinandanan
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189 |
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A study of phase separation in ternary alloys
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Saswata Bhattacharyya and T A Abinandanan
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193 |
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Effect of alloying on the electronic structure and magnetic properties
of Fe, Co and Ni with Au and Ag
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Ashish Bhattacharjee, Mesbahuddin Ahmed, Abhijit Mookerjee and Amal
Haldar
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199 |
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