Density functional theory and multiscale materials modeling

Bulletin of Materials Science

Volumn 26, Issue 1, 2003, Pages 3-12

  Ghosh, Swapan K ^a  

^a BHABHA ATOMIC RESEARCH CENTRE   (India)

Author keywords

Density functional theory; Materials modeling; Soft condensed matter

Indexed keywords

ATOMS; CARRIER CONCENTRATION; CHEMICAL BONDS; COMPUTER SIMULATION; MOLECULAR DYNAMICS; MOLECULES; NUMERICAL METHODS; PROBABILITY DENSITY FUNCTION;

MATERIALS MODELING; SOFT CONDENSED MATTER;

MATERIALS SCIENCE;

EID: 0037288340     PISSN: 02504707     EISSN: None     Source Type: Journal    
DOI: 10.1007/BF02712781     Document Type: Article

References (61)

1. Ali M, Samanta A and Ghosh S K 2001 J. Chem. Phys. 114 10419.
2. Becke A D 1993 J. Chem. Phys. 98 5648
3. Berkowitz M, Ghosh S K and Parr R G 1985 J. Am. Chem. Soc. 107 6811
4. Car R and Parrinello M 1985 Phys. Rev. Lett. 55 2471
5. Choudhury N and Ghosh S K 1995a Phys. Rev. E51 4503
6. Choudhury N and Ghosh S K 1995b Phys. Rev. B51 2588.
7. Choudhurry N and Ghosh S K 1996a J. Chem. Phys. 104 9563
8. Choudhurry N and Ghosh S K 1996b Phys. Rev. E53 3847
9. Choudhury N and Ghosh S K 1998a J. Chem. Phys. 108 7493
10. Choudhury N and Ghosh S K 1998b Phys. Rev. E57 1939
11. Choudhury N and Ghosh S K 1999 J. Chem. Phys. 110 8628.
12. Choudhury N and Ghosh S K 2001a J. Chem. Phys. 114 8530
13. Choudhury N and Ghosh S K 2001b Phys. Rev. E64 21206
14. Choudhury N and Ghosh S K 2002 J. Chem. Phys. 116 384
15. Deb B M and Ghosh S K 1982 J. Chem. Phys. 77 342
16. Deb B M and Ghosh S K 1987 in Single particle density in physics and chemistry (eds) N H March and B M Deb (New York: Academic).
17. Debye P and Huckel E 1923 Z. Phys. 24 185, 305
18. deGennes P G 1992 Rev. Mod. Phys. 64 645
19. deGennes P G 1999 Rev. Mod. Phys. 71 S374
20. Denton A R and Ashcroff N W 1989 Phys. Rev. A39 426
21. Evans R 1992 in Fundamentals of inhomogeneous fluids (ed.) D Henderson (New York: Marcel Dekker) Ch. 3
22. Fermi E 1928 Z. Phys. 48 73
23. Ghanty T K and Ghosh S K 1991 J. Phys. Chem. 95 6512
24. Ghanty T K and Ghosh S K 1992 Inorg. Chem. 31 1951
25. Ghanty T K and Ghosh S K 1994a J. Am. Chem. Soc. 116 8801
26. Ghanty T K and Ghosh S K 1994b J. Phys. Chem. 98 1840
27. Ghanty T K and Ghosh S K 1994c J. Phys. Chem. 98 9197
28. Ghanty T K and Ghosh S K 1996 J. Phys. Chem. 100 17429
29. Ghosh S K 1990 Chem. Phys. Lett. 172 77
30. Ghosh S K 1994 Int. J. Quant. Chem. 49 239
31. Ghosh S K 2002 in Reviews in modern quantum chemistry (ed.) K D Sen (Singapore: World Scientific)
32. Ghosh S K and Deb B M 1982 Phys. Rep. 92 1
33. Ghosh S K and Dhara A K 1988 Phys. Rev. A38 1149
34. Henderson D (ed.) 1992 Fundamentals of inhomogeneous fluids (New York: Marcel Dekker)
35. Hohenberg P and Kohn W 1964 Phys. Rev. 136 B864
36. Kohn W and Sham L J 1965 Phys. Rev. 140 A1133
37. Lee C, Yang W and Parr R G 1988 Phys. Rev. B37 785
38. March N H and Deb B M (eds) 1987 Single particle density in physics and chemistry (New York: Academic)
39. Mermin N D 1965 Phys. Rev. 137 A1441
40. Miedema A R 1973 J. Less Common Met. 32 117
41. Nalewajski R F, Korchowiec J and Michalak A 1996 Top. Curr. Chem. 183 25
42. Parr R G and Yang W 1989 Density functional theory of atoms and molecules (New York: Oxford Univ. Press)
43. Parr R G and Yang W 1995 Annu. Rev. Phys. Chem. 46 701
44. Parr R G, Donnelly R A, Levy M and Palke W E 1978 J. Chem. Phys. 68 3801
45. Patra C N and Ghosh S K 1993a Phys. Rev. E47 4088
46. Patra C N and Ghosh S K 1993b Phys. Rev. E48 1154
47. Patra C N and Ghosh S K 1994a J. Chem. Phys. 100 5219
48. Patra C N and Ghosh S K 1994b J. Chem. Phys. 101 4143
49. Patra C N and Ghosh S K 1994c Phys. Rev. E49 2826
50. Patra C N and Ghosh S K 1994d Phys. Rev. E50 5123
51. Pettifor D G 1987 Solid State Phys. 40 43
52. Ramakrishnan T V and Yussouff M 1979 Phys. Rev. B19 2775
53. Rickayzen G and Augousti A 1984 Mol. Phys. 52 1355
54. Runge E and Gross E K U 1984 Phys. Rev. Lett. 52 997
55. Samanta A, Ali M and Ghosh S K 2001 Phys. Rev. Lett. 87 245901
56. Sengupta S and Sood A K 1991 Phys. Rev. A44 1233
57. Tarazona P 1984 Mol. Phys. 52 81
58. Tarazona P 1985 Phys. Rev. A31 2672
59. Thomas L H 1927 Proc. Camb. Philos. Soc. 23 542
60. Wadehra A and Ghosh S K 2002 (to be published)
61. York D M and Yang W 1996 J. Chem. Phys. 104 159