Density functional perturbation theory within the projector augmented wave method

Physical Review B - Condensed Matter and Materials Physics

Volumn 81, Issue 7, 2010, Pages

  Dal Corso, Andrea ^a,b  

^a SISSA   (Italy)

^b IOM CNR LABORATORIO TASC   (Italy)

Author keywords

[No Author keywords available]

Indexed keywords

EID: 77954858570     PISSN: 10980121     EISSN: 1550235X     Source Type: Journal    
DOI: 10.1103/PhysRevB.81.075123     Document Type: Article

References (40)

1. S. Baroni, P. Giannozzi, and A. Testa, Phys. Rev. Lett. 58, 1861 (1987) 10.1103/PhysRevLett.58.1861
2. S. Baroni, S. de Gironcoli, A. Dal Corso, and P. Giannozzi, Rev. Mod. Phys. 73, 515 (2001). 10.1103/RevModPhys.73.515
3. P. Giannozzi, S. de Gironcoli, P. Pavone, and S. Baroni, Phys. Rev. B 43, 7231 (1991). 10.1103/PhysRevB.43.7231
4. S. Y. Savrasov and D. Y. Savrasov, Phys. Rev. B 54, 16487 (1996). 10.1103/PhysRevB.54.16487
5. J.-H. Lee, Y.-C. Hsue, and A. J. Freeman, Phys. Rev. B 73, 172405 (2006). 10.1103/PhysRevB.73.172405 (Pubitemid 43673528)
6. X. Gonze, D. C. Allan, and M. P. Teter, Phys. Rev. Lett. 68, 3603 (1992). 10.1103/PhysRevLett.68.3603
7. R. Heid and K.-P. Bohnen, Phys. Rev. B 60, R3709 (1999). 10.1103/PhysRevB.60.R3709
8. D. Vanderbilt, Phys. Rev. B 41, 7892 (1990). 10.1103/PhysRevB.41.7892
9. A. Dal Corso, Phys. Rev. B 64, 235118 (2001). 10.1103/PhysRevB.64.235118
10. A. Dal Corso, Phys. Rev. B 76, 054308 (2007). 10.1103/PhysRevB.76.054308
11. J. Paier, R. Hirschl, M. Marsman, and G. Kresse, J. Chem. Phys. 122, 234102 (2005). 10.1063/1.1926272 (Pubitemid 41100390)
12. J. Paier, M. Marsman, and G. Kresse, J. Chem. Phys. 127, 024103 (2007). 10.1063/1.2747249 (Pubitemid 47114633)
13. A. Dal Corso, J. Phys.: Condens. Matter 20, 445202 (2008). 10.1088/0953-8984/20/44/445202
14. P. E. Blöchl, Phys. Rev. B 50, 17953 (1994). 10.1103/PhysRevB.50. 17953
15. G. Kresse and D. Joubert, Phys. Rev. B 59, 1758 (1999). 10.1103/PhysRevB.59.1758
16. C. Audouze, F. Jollet, M. Torrent, and X. Gonze, Phys. Rev. B 73, 235101 (2006). 10.1103/PhysRevB.73.235101 (Pubitemid 43848267)
17. C. Audouze, F. Jollet, M. Torrent, and X. Gonze, Phys. Rev. B 78, 035105 (2008). 10.1103/PhysRevB.78.035105
18. To simplify the notation, in this paper, we give only the expressions for insulators.
19. The composite index L explained in Ref. is omitted here, although it is used in the code.
20. The derivatives of this term do not change in the present approach and are not discussed in the paper.
21. J. Tóbik and A. Dal Corso, J. Chem. Phys. 120, 9934 (2004). 10.1063/1.1729853
22. M. Gajdoš, K. Hummer, G. Kresse, J. Furthmüller, and F. Bechstedt, Phys. Rev. B 73, 045112 (2006). 10.1103/PhysRevB.73.045112 (Pubitemid 43270689)
23. P. Giannozzi, J. Phys.: Condens. Matter 21, 395502 (2009) 10.1088/0953-8984/21/39/395502
24. See http://www.quantum-espresso.org
25. I started from the ground state PAW implementation present in QE version 4.0.3, due to L. Paulatto, S. de Gironcoli, G. Fratesi, and R. Mazzarello (unpublished).
26. US-PPs BEC are due to G. Deinzer and S. de Gironcoli (unpublished).
27. J. P. Perdew and A. Zunger, Phys. Rev. B 23, 5048 (1981). 10.1103/PhysRevB.23.5048
28. J. P. Perdew, K. Burke, and M. Ernzerhof, Phys. Rev. Lett. 77, 3865 (1996). 10.1103/PhysRevLett.77.3865
29. PAW PPs have been generated with the valence electronic configurations: 1 s 2 (H), 2 s 2 2 p 2 (C), 2 s 2 2 p 4 (O), 3 d 6.5 4 s 1.5 (Fe). The core radii (in Bohr a.u.) are: H r s = 1.0, r p = 0.75 (p is local), C r s = 1.3, r p = 1.45, r d = 1.1 (d is local), O r s = 1.35, r p = 1.35, r d = 1.3 (d is local), Fe r s = 2.2, r p = 2.2, r d = 1.8. The nonlocal channels are fitted at the eigenvalue and at Ε = 0.05 Ry in H, C, and O and at Ε = 6.3 Ry (s), Ε = 6.5 Ry (p) in Fe. The unbound d channel at Ε = 0.10 (0.15) [- 0.3] Ry in C (O) [Fe]. NLCC is used in C, O, and Fe (r c = 0.8, 0.7, 1.2). In Fe the local potential is the all-electron potential smoothed before r = 2.1 a. u.. PAW-PPs are generated by the ld1 atomic code using a PAW implementation due mainly to G. Fratesi (unpublished).
30. B. G. Johnson, P. M. W. Gill, and J. A. Pople, J. Chem. Phys. 98, 5612 (1993). 10.1063/1.464906
31. Data have been taken from the NIST-CCCB (http://cccbdb.nist.gov/). The theoretical frequencies have been obtained by using the a u g - c c - p V T Z basis.
32. A. Briley, M. R. Pederson, K. A. Jackson, D. C. Patton, and D. V. Porezag, Phys. Rev. B 58, 1786 (1998). 10.1103/PhysRevB.58.1786
33. Note that in QE, the printed forces are corrected so that the total force vanishes exactly. In the frozen phonon test this correction has not been used and the dynamical matrix has not been corrected to impose the acoustic sum rule.
34. X. Xu and W. A. Goddard, J. Phys. Chem. A 108, 2305 (2004). 10.1021/jp035869t
35. D. Porezag and M. R. Pederson, Phys. Rev. B 54, 7830 (1996). 10.1103/PhysRevB.54.7830
36. P. Umari, X. Gonze, and A. Pasquarello, Phys. Rev. B 69, 235102 (2004). 10.1103/PhysRevB.69.235102
37. B. N. Brockhouse, H. E. Abou-Helal, and E. D. Hallman, Solid State Commun. 5, 211 (1967). 10.1016/0038-1098(67)90258-X
38. F. Körmann, A. Dick, B. Grabowski, B. Hallstedt, T. Hickel, and J. Neugebauer, Phys. Rev. B 78, 033102 (2008). 10.1103/PhysRevB.78.033102
39. A. Dal Corso and S. de Gironcoli, Phys. Rev. B 62, 273 (2000). 10.1103/PhysRevB.62.273
40. D. Alfè, G. Kresse, and M. J. Gillan, Phys. Rev. B 61, 132 (2000). 10.1103/PhysRevB.61.132