A comparison of linear scaling tight-binding methods

Modelling and Simulation in Materials Science and Engineering

Volumn 5, Issue 3, 1997, Pages 199-222

  Bowler, D R ^a   Aoki, M ^a,b   Goringe, C M ^a   Horsfield, A P ^a   Pettifor, D G ^a  

^a UNIVERSITY OF OXFORD   (United Kingdom)

^b GIFU UNIVERSITY   (Japan)

Author keywords

[No Author keywords available]

Indexed keywords

BENZENE; CARBON; COMPUTATIONAL METHODS; ENERGY GAP; INSULATING MATERIALS; MATRIX ALGEBRA; SEMICONDUCTING SILICON; TITANIUM;

BOND ORDER POTENTIAL (BOP) METHOD; DENSITY MATRIX METHOD (DMM); FERMI OPERATOR EXPANSION (FOE) METHOD; GLOBAL DENSITY OF STATES (GDOS) METHOD; LINEAR SCALING TIGHT BINDING METHODS;

MATERIALS SCIENCE;

EID: 0031141966     PISSN: 09650393     EISSN: None     Source Type: Journal    
DOI: 10.1088/0965-0393/5/3/002     Document Type: Review

References (39)

1. Li X-P, Numes R W and Vanderbilt D 1993 Phys. Rev. B 47 10891
2. Daw M S 1993 Phys. Rev. B 47 10895
3. Galli G and Parrinello M 1992 Phys. Rev. Lett. 69 3547
4. Mauri F, Galli G and Car R 1993 Phys. Rev. B 47 9973
5. Ordejon P, Drabold D, Grunbach M and Martin R 1993 Phys. Rev. B 48 14646
6. Pettifor D G 1989 Phys. Rev. Lett. 63 2480
7. Aoki M 1993 Phys. Rev. Lett. 71 3842
8. Goedecker S and Colombo L 1994 Phys. Rev. Lett. 73 122
9. Kress J D and Voter A F 1996 Phys. Rev. B 53 12733
10. Horsfield A P 1996 Mater. Sci. Eng. B 37 219
11. Stechel E B, Williams A R and Feibelman P J 1994 Phys. Rev. B 49 10088
12. Horsfield A P, Bratkovsky A M, Feam M, Pettifor D G and Aoki M 1996 Phys. Rev. B 53 12964
13. Heine V 1980 Solid State Phys. 35 1
14. Slater J C and Koster G F 1954 Phys. Rev. 94 1498
15. Sutton A P, Finnis M W, Pettifor D G and Ohta Y 1988 J. Phys. C: Solid State Phys. 21 35
16. Pettifor D G 1995 Bonding and Structure of Molecules and Solids (Oxford: Oxford University Press)
17. Sutton A P 1993 Electronic Structure of Materials (Oxford: Oxford University Press)
18. Horsfield A P and Bratkovsky A M 1996 Phys. Rev. B 53 15381
19. Kohn W 1959 Phys. Rev. 115 809
20. Nunes R W and Vanderbilt D 1994 Phys. Rev. B 50 17611
21. Qiu S-Y, Wang C Z, Ho K M and Chen C T 1994 J. Phys.: Condens. Matter 6 9153
22. Ordejon P, Drabold D A, Martin R M and Grumbach M P 1995 Phys. Rev. B 51 1456
23. Goringe C M 1995 DPhil Thesis Oxford University Goringe C M 1996 J. Comput. Phys. submitted
24. Goringe C M 1995 DPhil Thesis Oxford University Goringe C M 1996 J. Comput. Phys. submitted
25. Goedecker S and Teter M 1995 Phys. Rev. B 51 9455
26. Voter A F, Kress J D and Silver R N 1996 Phys. Rev. B 53 12733
27. McWeeney R 1960 Rev. Mod. Phys. 32 335
28. Friedel J 1954 Adv. Phys. 3 446
29. Ducastelle F and Cyrot-Lackmann F 1970 J. Phys. Chem. Solids 31 1295
30. Haydock R 1980 Solid State Phys. 35 216
31. Lanczos C 1950 J. Res. Natl Bur. Stand. 45 225
32. Beer N and Pettifor D G 1984 Structure and Phase Stability of Alloys éd P Phariseau and W Temmerman (New York: Plenum)
33. Foiles S M 1993 Phys. Rev. B 48 4287
34. Hellmann H 1937 Einfuhrung in die Quantumchemie (Leipzig: Franz Deutsche)
35. Feynman R P 1939 Phys. Rev. 56 340
36. Gillan M J 1989 J. Phys.: Condens. Matter 1 689
37. Xu C H, Wang C Z, Chan C T and Ho K M 1992 J. Phys.: Condens. Matter 4 6047
38. Goodwin L, Skinner A J and Pettifor D G 1989 Europhys. Lett. 9 701
39. Horsfield A P, Godwin P D, Pettifor D G and Sutton A P 1996 Phys. Rev. B 54 15773