Real-space pseudopotential method for computing the electronic properties of periodic systems

Physical Review B - Condensed Matter and Materials Physics

Volumn 69, Issue 7, 2004, Pages

  Alemany, M M G ^a   Jain, Manish ^a   Kronik, Leeor ^b   Chelikowsky, James R ^a  

^a University of Minnesota   (United States)

^b WEIZMANN INSTITUTE OF SCIENCE   (Israel)

Author keywords

[No Author keywords available]

Indexed keywords

SILICON;

AB INITIO CALCULATION; ARTICLE; CHEMICAL STRUCTURE; COMPUTER; CORRELATION ANALYSIS; DENSITY FUNCTIONAL THEORY; ELECTRIC POTENTIAL; ELECTROCHEMICAL ANALYSIS; ELECTRONICS; LIQUID; METHODOLOGY; WAVEFORM;

EID: 1642346819     PISSN: 10980121     EISSN: 1550235X     Source Type: Journal    
DOI: 10.1103/PhysRevB.69.075101     Document Type: Article

References (39)

1. P. Hohenberg and W. Kohn: Phys. Rev. B: 136: B864 (1964).
2. W. Kohn and L. J. Sham: Phys. Rev. A: 140: A1133 (1965).
3. W. E. Pickett: Comput. Phys. Rep.: 9: 115 (1989);
4. M. C. Payne, M. P. Teter, D. C. Allan, T. A. Arias, and J. D. Joannopoulos: Rev. Mod. Phys.: 64: 1045 (1992).
5. T. L. Beck: Rev. Mod. Phys.: 72: 1041 (2000).
6. E. L. Briggs, D. J. Sullivan, and J. Bernholc: Phys. Rev. B: 54: 14 362 (1996).
7. N. A. Modine, G. Zumbach, and E. Kaxiras: Phys. Rev. B: 55: 10 289 (1997).
8. J. R. Chelikowsky, N. Troullier, and Y. Saad: Phys. Rev. Lett.: 72: 1240 (1994);
9. J. R. Chelikowsky, N. Troullier, K. Wu, and Y. Saad: Phys. Rev. B: 50: 11 355 (1994).
10. H. Hellmann, Einführung in die Quantumchemie (Deuticke, Leipzig, 1937);
11. R. P. Feynman: Phys. Rev.: 56: 340 (1939).
12. G. D. Smith, Numerical Solutions of Partial Differential Equations: Finite Difference Methods, 2nd ed. (Oxford University Press, New York, 1978).
13. L. Kleinman and D. M. Bylander: Phys. Rev. Lett.: 48: 1425 (1982).
14. N. Troullier and J. L. Martins: Phys. Rev. B: 43: 1993 (1991).
15. J. L. Martins and M. L. Cohen: Phys. Rev. B: 37: 6134 (1988).
16. Y. Saad, Iterative Methods of Sparse Linear Systems (PWS, Boston, 1996).
17. R. Lehoucq, D.C. Sorensen, and C. Yang, Arpack User’s Guide: Solution of Large-Scale Eigenvalue Problems With Implicitly Restarted Arnoldi Methods (SIAM, Philadelphia, 1998).
18. J. Ihm, A. Zunger, and M. L. Cohen: J. Phys. C: 12: 4409 (1979).
19. R. D. King-Smith, M. C. Payne, and J. S. Lin: Phys. Rev. B: 44: 13 063 (1991).
20. P. Pulay: Mol. Phys.: 17: 197 (1969).
21. T. E. Faber, Introduction to the Theory of Liquid Metals (Cambridge University Press, Cambridge, England, 1972).
22. D. M. Ceperley and B. J. Alder: Phys. Rev. Lett.: 45: 566 (1980).
23. J. P. Perdew and A. Zunger: Phys. Rev. B: 23: 5048 (1981).
24. N. Binggeli, J. L. Martins, and J. R. Chelikowsky: Phys. Rev. Lett.: 68: 2956 (1992).
25. R. Car and M. Parrinello: Phys. Rev. Lett.: 55: 2471 (1985).
26. J. P. Hansen and I. R. McDonald, Theory of Simple Liquids (Academic, London, 1986).
27. Y. Waseda and K. Suzuki: Z. Phys. B: Condens. Matter: 20: 339 (1975).
28. W. Jank and J. Hafner: Phys. Rev. B: 41: 1497 (1990);
29. W. Jank, J. Hafner: Phys. Rev. B: 42: 6926 (1990);
30. W. Jank, J. Hafner: Phys. Rev. B: 42: 11 530 (1990).
31. M. M. G. Alemany, O. Diéguez, C. Rey, and L. J. Gallego: Phys. Rev. B: 60: 9208 (1999).
32. U. Balucani, A. Torcini, and R. Vallauri: Phys. Rev. A: 46: 2159 (1992).
33. M. M. G. Alemany, C. Rey, and L. J. Gallego: Phys. Rev. B: 58: 685 (1998).
34. J. R. Chelikowsky and N. Binggeli: Solid State Commun.: 88: 381 (1993).
35. V. Godlevsky, J. R. Chelikowsky, and N. Troullier: Phys. Rev. B: 52: 13 281 (1995).
36. I. Štich, R. Car, and M. Parrinello: Phys. Rev. Lett.: 63: 2240 (1989);
37. I. Štich, R. Car, and M. Parrinello: Phys. Rev. B: 44: 4262 (1991).
38. P. B. Allen and J. Q. Broughton: J. Phys. Chem.: 91: 4964 (1987).
39. D. Beeman: J. Comput. Phys.: 20: 130 (1976).