1. Foreword

   • G P Das
   • V Kumar
   • U V Waghmare

   EditorialNotes Pages: 1 - 2

2. Density functional theory and multiscale materials modeling

   • Swapan K. Ghosh

   OriginalPaper Pages: 3 - 12

3. Realization of prediction of materials properties byab initio computer simulation

   • Yoshiyuki Kawazoe

   OriginalPaper Pages: 13 - 17

4. Third-generation muffin—tin orbitals

   • O. K. Andersen
   • T. Saha-Dasgupta
   • S. Ezhov

   OriginalPaper Pages: 19 - 26

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

   • D. Nguyen-Manh
   • T. Saha-Dasgupta
   • O. K. Andersen

   OriginalPaper Pages: 27 - 32

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

   • Peter E. Blöchl
   • Clemens J. Först
   • Johannes Schimpl

   OriginalPaper Pages: 33 - 41

7. Environmentally dependent bond-order potentials: New developments and applications

   • D. Nguyen-Manh
   • D. G. Pettifor
   • V. Vitek

   OriginalPaper Pages: 43 - 51

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

   • Vijay B. Shenoy

   OriginalPaper Pages: 53 - 62

9. Many electron effects in semiconductor quantum dots

   • R. K. Pandey
   • Manoj K. Harbola
   • Vijay A. Singh

   OriginalPaper Pages: 63 - 67

10. Obtaining Kohn-Sham potential without taking the functional derivative

    • Manoj K. Harbola
    • K. D. Sen

    OriginalPaper Pages: 69 - 74

11. Exchange-correlation errors at harmonic and anharmonic orders: the case of bulk Cu

    • Shobhana Narasimhan
    • Stefano De Gironcoli

    OriginalPaper Pages: 75 - 78

12. A first-principles thermodynamic approach to ordering in binary alloys

    • Abhijit Mookerjee
    • Tanusri Saha-Dasgupta
    • G. P. Das

    OriginalPaper Pages: 79 - 89

13. Double stripe reconstruction of the Pt(111) surface

    • Raghani Pushpa
    • Shobhana Narasimhan

    OriginalPaper Pages: 91 - 96

14. Site preference of Zr in Ti₃Al and phase stability of Ti₂ZrAl

    • C. Ravi
    • R. Asokamani

    OriginalPaper Pages: 97 - 103

15. Electronic properties of magnetically doped nanotubes

    • Keivan Esfarjani
    • Z. Chen
    • Y. Kawazoe

    OriginalPaper Pages: 105 - 107

16. Novel caged clusters of silicon: Fullerenes, Frank-Kasper polyhedron and cubic

    • Vijay Kumar

    OriginalPaper Pages: 109 - 114

17. Structures of Mn clusters

    • Tina M. Briere
    • Marcel H. F. Sluiter
    • Yoshiyuki Kawazoe

    OriginalPaper Pages: 115 - 116

18. Ground state structures and properties of small hydrogenated silicon clusters

    • R. Prasad

    OriginalPaper Pages: 117 - 121

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

    • D. Balamurugan
    • R. Prasad

    OriginalPaper Pages: 123 - 125

20. Application of genetic algorithms to hydrogenated silicon clusters

    • N. Chakraborti
    • R. Prasad

    OriginalPaper Pages: 127 - 130

21. Theoretical study of superconductivity in MgB2 and its alloys

    • P. P. Singh

    OriginalPaper Pages: 131 - 135

22. Electronic structure and superconductivity of MgB₂

    • D. M. Gaitonde
    • P. Modak
    • B. K. Godwal

    OriginalPaper Pages: 137 - 141

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

    • Nitya Nath Shukla
    • R. Prasad

    OriginalPaper Pages: 143 - 146

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

    • R. Prasad
    • R. Benedek
    • M. M. Thackeray

    OriginalPaper Pages: 147 - 150

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

    • B. T. Cong
    • P. N. A. Huy
    • D. D. Long

    OriginalPaper Pages: 151 - 154

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

    • B. T. Cong
    • P. N. A. Huy
    • J. W. Halley

    OriginalPaper Pages: 155 - 158

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

    • Ding-Sheng Wang

    OriginalPaper Pages: 159 - 163

28. Electronic structure and optical properties of thorium monopnictides

    • S. Kumar
    • S. Auluck

    OriginalPaper Pages: 165 - 168

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

    • Deepak
    • D. Balamurugan
    • K. Nandi

    OriginalPaper Pages: 169 - 173

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

    • B. K. Godwal
    • P. Modak
    • R. S. Rao

    OriginalPaper Pages: 175 - 181

31. On the stability of rhenium up to 1 TPa pressure against transition to thebcc structure

    • A. K. Verma
    • P. Ravindran
    • R. Jeanloz

    OriginalPaper Pages: 183 - 187

32. Spinodal decomposition in fine grained materials

    • H. Ramanarayan
    • T. A. Abinandanan

    OriginalPaper Pages: 189 - 192

33. A study of phase separation in ternary alloys

    • Saswata Bhattacharyya
    • T. A. Abinandanan

    OriginalPaper Pages: 193 - 197

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

    • Ashish Bhattacharjee
    • Mesbahuddin Ahmed
    • Amal Halder

    OriginalPaper Pages: 199 - 205