Relativistic separable dual-space Gaussian pseudopotentials from H to Rn

Physical Review B - Condensed Matter and Materials Physics

Volumn 58, Issue 7, 1998, Pages 3641-3662

  Hartwigsen, C ^a   Goedecker, S ^a   Hutter, J ^a  

^a MAX PLANCK INSTITUT FÜR FESTKÖRPERFORSCHUNG   (Germany)

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Indexed keywords

EID: 0000083717     PISSN: 10980121     EISSN: 1550235X     Source Type: Journal    
DOI: 10.1103/PhysRevB.58.3641     Document Type: Article

References (37)

1. G. B. Bachelet, D. R. Hamann, and M. Schlüter, Phys. Rev. B 26, 4199 (1982).
2. L. Kleinmann and D. M. Bylander, Phys. Rev. Lett. 48, 1425 (1982).
3. Phys. Rev. Lett.D. C. Allan and P. Teter, 59, 1136 (1987).
4. X. Gonze, R. Stumpf, and M. Scheffler, Phys. Rev. B 44, 8503 (1991).
5. S. Goedecker, M. Teter, and J. Hutter, Phys. Rev. B 54, 1703 (1996).
6. X. Gonze, P. Kaekell, and M. Scheffler, Phys. Rev. B 41, 12 264 (1990).
7. Phys. Rev. BD. J. Singh, H. Krakauer, C. Haas, and A. Y. Liu, 46, 13 065 (1992).
8. P. Hohenberg and W. Kohn, Phys. Rev. 136, B864 (1964).
9. W. Kohn and L. J. Sham, Phys. Rev. 140, A1133 (1965).
10. G. B. Bachelet and M. Schlüter, Phys. Rev. B 25, 2103 (1982).
11. J. P. Perdew, K. Burke, and M. Ernzerhof, Phys. Rev. Lett. 77, 3865 (1996).
12. A. D. Becke, Phys. Rev. A 38, 3098 (1988).
13. C. Lee, W. Yang, and R. G. Parr, Phys. Rev. B 37, 785 (1988).
14. B. Miehlich, A. Savin, H. Stoll, and H. Preuss, Chem. Phys. Lett. 157, 200 (1988).
15. J. P. Perdew and Y. Wang, Phys. Rev. B 33, 8800 (1986).
16. Phys. Rev. BJ. P. Perdew, 33, 8822 (1986).
17. Phys. Rev. BJ. P. Perdew34, 7406(E) (1986).
18. J. P. Perdew and Y. Wang, Phys. Rev. B 45, 13 244 (1992).
19. D. R. Hamann, M. Schlüter, and C. Chiang, Phys. Rev. Lett. 43, 1494 (1980).
20. E. L. Shirley, D. C. Allan, R. M. Martin, and J. D. Joannopoulos, Phys. Rev. B 40, 3652 (1989).
21. R. G. Parr and W. Wang, Density-Functional Theory of Atoms and Molecules (Oxford University Press, New York, 1989).
22. M. Teter, Phys. Rev. B 48, 5031 (1993).
23. S. Goedecker and K. Maschke, Phys. Rev. A 45, 88 (1992).
24. W. H. Press, S. A. Teukolsky, W. T. Vetterling, and B. P. Flannery, Numerical Recepies (Cambridge University Press, New York, 1986).
25. S. G. Louie, S. Froyen, and M. L. Cohen, Phys. Rev. B 26, 1738 (1982).
26. R. M. Dickson and A. D. Becke, J. Chem. Phys. 99, 3898 (1993).
27. K. P. Huber and G. Herzberg, Constants of Diatomic Molecules (Van Nostrand Reinhold, New York, 1979).
28. V. E. Bondybey and J. H. English, J. Chem. Phys. 80, 568 (1984).
29. D. L. Gray and A. G. Robiette, Mol. Phys. 37, 1901 (1979).
30. S. Carter, I. M. Mills, and N. C. Handy, J. Chem. Phys. 97, 1606 (1992).
31. M. D. Harmony et. al J. Phys. Chem. Ref. Data 8, 619 (1979).
32. G. A. McRae, M. C. L. Gerry, and E. A. Cohen, J. Mol. Spectrosc. 116, 58 (1986).
33. R. M. Gordon and A. J. Merer, Can. J. Phys. 59, 642 (1980).
34. T. C. DeVore and T. N. Gallaher, J. Chem. Phys. 71, 474 (1979).
35. C. Amiot, P. Crozet, and J. Verges, Chem. Phys. Lett. 121, 390 (1985).
36. A. A. Radzig and B. M. Smirnov, Reference Data on Atoms, Molecules and Ions (Springer, Berlin, 1985).
37. W. Weickenmeier et. al J. Chem. Phys. 82, 5354 (1985).