Coupled perturbed Hartree-Fock calculation of the static polarizability for periodic systems: Implementation in the CRYSTAL code

AIP Conference Proceedings

Volumn 963, Issue 2, 2007, Pages 1199-1203

  Ferrero, M ^a   Rérat, Michel ^b   Orlando, R ^c   Dovesi, R ^a  

^a UNIVERSITY OF TURIN   (Italy)

^b UNIVERSITÉ DE PAU ET DES PAYS DE L'ADOUR   (France)

^c UNIVERSITY OF EASTERN PIEDMONT   (Italy)

Author keywords

Calculation; CPHF; Crystalline systems; Dielectric constant

Indexed keywords

EID: 71449104479     PISSN: 0094243X     EISSN: 15517616     Source Type: Conference Proceeding    
DOI: 10.1063/1.2835961     Document Type: Conference Paper

References (19)

1. A. Baldereschi, S. Baroni, and R. Resta, Phys. Rev. Lett. 61, 734 (1998).
2. C. Darrigan, M. Rerat, G. Mallia, and R. Dovesi, J. Comp. Chem. 24, 1305 (2003).
3. P. Otto, Phys. Rev. B 45, 10876 (1992).
4. B. Champagne, J. G. Fripiat, and J. André, J. Chem. Phys. 96, 8330 (1992).
5. P. Otto, F. L. Gu, and J. Ladik, J. Chem. Phys. 110, 2717 (1999).
6. K. N. Kudin, and G. Scuseria, J. Chem. Phys. 113, 7779 (2000).
7. B. Kirtman, F. L. Gu, and D. M. Bishop, J. Chem. Phys. 45, 1294 (2000).
8. F. L. Gu, D. M. Bishop, and B. Kirtman, J. Chem. Phys. 115, 10548 (2000).
9. D. M. Bishop, F. L. Gu, and B. Kirtman, J. Chem. Phys. 114, 7633 (2001).
10. P. Otto, A. Martinez, A. Czaja, and J. Ladik, J. Chem. Phys. 117, 1908 (2002).
11. A. F. Izmaylov, E. N. Brothers, and G. Scuseria, J. Chem. Phys. 125, 224105 (2006).
12. M. Springborg, and B. Kirtman, J. Chem. Phys. 126, 104107 (2007).
13. S. L. Adler, Phys. Rev. 126, 413 (1962).
14. N. Wiser, Phys. Rev. 129, 62 (1963).
15. M. Gajdos, K. Hummer, G. Kresse, J. Furthmüller, and F. Bechstedt, Phys. Rev. B 73, 45112 (2006).
16. R. Dovesi, V. R. Saunders, C. Roetti, R. Orlando, C. M. Zicovich-Wilson, F. Pascale, K. Doll, N. M. Harrison, B. Civalleri, I. J. Bush, P. D'Arco, and M. Llunell, CRYSTAL06 User's Manual, Università di Torino, Torino (2006).
17. D. Ayma, J. P. Campillo, M. Rérat, and M. Causà, J. Comp. Chem. 18, 1253 (1997).
18. K. Kunc, and R. Resta, Phys. Lett. 51, 686 (1983).
19. CRC Handbook and Chemistry and Physics 69th Ed., CRC Press, Boca Raton, 1988-89.