Robust localized-orbital transferability using the Harris functional

Physical Review B - Condensed Matter and Materials Physics

Volumn 54, Issue 23, 1996, Pages 16515-16522

  Hierse, W ^a   Stechel, E ^b  

^a DARMSTADT UNIVERSITY OF TECHNOLOGY   (Germany)

^b SANDIA NATIONAL LABORATORIES   (United States)

Author keywords

[No Author keywords available]

Indexed keywords

EID: 0000963471     PISSN: 10980121     EISSN: 1550235X     Source Type: Journal    
DOI: 10.1103/PhysRevB.54.16515     Document Type: Article

References (48)

1. V. Heine, in Solid State Physics: Advances in Research and Applications, edited by H. Ehrenreich, F. Seitz, and D. Turnbull (Academic, New York, 1980), Vol. 35.
2. F. García-Moliner and J. Rubio, J. Phys. C 2, 1789 (1969).
3. F. García-Moliner and J. Rubio, Proc. R. Soc. London, Ser. A 324, 257 (1971).
4. J. E. Inglesfield, J. Phys. C 4, L14 (1971).
5. W. Kohn, Phys. Rev. Lett. 76, 3168 (1996).
6. W. Yang, Phys. Rev. Lett. 66, 1438 (1991).
7. G. Galli and M. Parrinello, Phys. Rev. Lett. 69, 3547 (1992).
8. X.-P. Li, R. W. Nunes and D. Vanderbilt, Phys. Rev. B 47, 10t891 (1993).
9. F. Mauri, G. Galli and R. Car, Phys. Rev. B 47, 9973 (1993).
10. P. Ordejón, D. A. Drabold, M. P. Grumbach and R. M. Martin, Phys. Rev. B 48, 14t646 (1993).
11. E. B. Stechel, A. R. Williams and P. J. Feibelman, Phys. Rev. B 49, 10t088 (1994).
12. F. Mauri and G. Galli, Phys. Rev. B 50, 4316 (1994).
13. W. Hierse and E. B. Stechel, Phys. Rev. B 50, 17t811 (1994).
14. A. Alavi, J. Kohanoff, M. Parrinello and D. Frenkel, Phys. Rev. Lett. 73, 2599 (1994).
15. E. Hernández and M. J. Gillan, Phys. Rev. B 51, 10t157 (1995).
16. S. Goedecker, J. Comput. Phys. 118, 261 (1995).
17. Y. Wang, G. M. Stocks, W. A. Shelton, and D. M. C. Nichelson, Phys. Rev. Lett. 75, 2867 (1995).
18. P. Hohenberg and W. Kohn, Phys. Rev. 136, B864 (1964).
19. W. Kohn and L. Sham, Phys. Rev. 140, A1133 (1965).
20. W. Kohn, Chem. Phys. Lett. 208, 167 (1993).
21. S. F. Boys, Rev. Mod. Phys. 32, 296 (1960).
22. S. Rothenberg, J. Chem. Phys. 51, 3389 (1969).
23. S. Rothenberg, J. Am. Chem. Soc. 93, 68 (1971).
24. W. England, M. S. Gordon and K. Ruedenberg, Theor. Chim. Acta 37, 177 (1975).
25. G. Náray-Szabó, G. Kramer, P. Nagy and S. Kugler, J. Comput. Chem. 8, 555 (1987).
26. J. E. Carpenter and F. Weinhold, J. Am. Chem. Soc. 110, 368 (1987).
27. M. C. Krol and C. Altona, J. Mol. Phys. 72, 375 (1991).
28. J. D. Head and S. J. Silva, Int. J. Quantum Chem. S26, 229 (1992).
29. J. L. Whitten, Chem. Phys. 177, 387 (1993).
30. P. G. Mezey, J. Math. Chem. 18, 141 (1995).
31. B. Kirtman, Int. J. Quantum Chem. 55, 103 (1995).
32. P. W. Anderson, Phys. Rev. 181, 25 (1969).
33. A. J. Skinner and D. G. Pettifor, J. Phys. Condens. Matter 3, 2029 (1991).
34. W. M. C. Foulkes, Phys. Rev. B 48, 14t216 (1993).
35. R. G. Woolley, Philos. Mag. B 69, 745 (1994).
36. J. Harris, Phys. Rev. B 31, 1770 (1985).
37. P. J. Feibelman, Phys. Rev. B 33, 719 (1986).
38. P. J. Feibelman, Phys. Rev. B 44, 3916 (1991).
39. M. P. Sears and P. A. Schultz (unpublished).
40. G. Bachelet, D. Hamann and M. Schlüter, Phys. Rev. B 26, 4199 (1982).
41. F. W. Averill and G. S. Painter, Phys. Rev. B 41, 10t344 (1989).
42. M. W. C. Foulkes and R. Haydock, Phys. Rev. B 39, 12t520 (1989).
43. K. Kobayashi, N. Kurita, H. Kumahora and T. Kazutami, Phys. Rev. B 45, 11t299 (1991).
44. M. W. Finnis, J. Phys. Condens. Matter 2, 331 (1990).
45. N. Chetty, K. W. Jacobsen and J. K. Nørskov, J. Phys. Condens. Matter 3, 5437 (1991).
46. A. J. Read and R. J. Needs, J. Phys. Condens. Matter 1, 7565 (1989).
47. H. J. M. Bowen et. al Tables of Interatomic Distances and Configuration in Molecules and Ions, edited by A. D. Mitchell and L. C. Cross (The Chemical Society, London, 1958).
48. T. L. Cottrell, The Strengths of Chemical Bonds (Butterworths, London, 1958).