Ab initio treatment of electron correlations in polymers: Lithium hydride chain and beryllium hydride polymer

Journal of Chemical Physics

Volumn 112, Issue 10, 2000, Pages 4801-4805

  Abdurahman, Ayjamal ^a   Shukla, Alok ^b,c   Dolg, Michael ^a,d  

^a MAX PLANCK INSTITUT FÜR PHYSIK KOMPLEXER SYSTEME   (Germany)

^b UNIVERSITY OF ARIZONA   (United States)

^c INDIAN INSTITUTE OF TECHNOLOGY BOMBAY   (India)

^d UNIVERSITY OF BONN   (Germany)

Author keywords

[No Author keywords available]

Indexed keywords

EID: 0001477106     PISSN: 00219606     EISSN: None     Source Type: Journal    
DOI: 10.1063/1.481036     Document Type: Article

References (25)

1. See, e.g., J. J. Ladik, Quantum Theory of Polymers as Solids (Plenum, New York, 1988).
2. R. Dovesi, V. R. Saunders, C. Roetti, M. Causa, N. M. Harrison, R. Orlando, and E. Apra, CRYSTAL95 user's manual, University of Turin, Italy, 1996.
3. C. Hampel and H.-J. Werner, J. Chem. Phys. 104, 6286 (1996), and references cited therein.
4. A. Shukla, M. Dolg, H. Stoll, and P. Fulde, Chem. Phys. Lett. 262, 213 (1996).
5. A. Shukla, M. Dolg, P. Fulde, and H. Stoll, Phys. Rev. B 57, 1471 (1998).
6. A. Shukla, M. Dolg, and H. Stoll, Phys. Rev. B 58, 4325 (1998).
7. H. Teramae, Theor. Chim. Acta 94, 311 (1996).
8. D. Tunega and J. Noga, Theor. Chim. Acta 100, 78 (1998).
9. H. Stoll, Phys. Rev. B 46, 6700 (1991).
10. H. Stoll, J. Chem. Phys. 97, 8449 (1992).
11. H. Stoll, Chem. Phys. Lett. 191, 548 (1992).
12. H.-J. Werner and P. Knowles, MOLPRO, 1994, is a package of ab initio programs written by H.-J. Werner and P. J. Knowles, with contributions from J. Almlöf, R. D. Amos, A. Berning et al.
13. A. Karpfen, Theor. Chim. Acta 50, 49 (1978).
14. J. Hinze, O. Friedrich, and A. Sundermann, Mol. Phys. 96, 711 (1999).
15. B. S. Jursic J. Mol. Struct.: THEOCHEM 467, 7 (1999).
16. See, e.g., B. Paulus, P. Fulde, and H. Stoll, Phys. Rev. B 54, 2556 (1996); K. Doll, M. Dolg, P. Fulde, and H. Stoll, ibid. 55, 10282 (1997).
17. See, e.g., B. Paulus, P. Fulde, and H. Stoll, Phys. Rev. B 54, 2556 (1996); K. Doll, M. Dolg, P. Fulde, and H. Stoll, ibid. 55, 10282 (1997).
18. M. Yu, S. Kalvoda, and M. Dolg, Chem. Phys. 224, 121 (1997).
19. A. Abdurahman, M. Albrecht, A. Shukla, and M. Dolg, J. Chem. Phys. 110, 8819 (1999).
20. A. Shukla, M. Dolg, P. Fulde, and H. Stoll, Phys. Rev. B 60, 5211 (1999).
21. P. Pulay, Chem. Phys. Lett. 100, 151 (1983).
22. Computer program WANNIER, A. Shukla, M. Dolg, H. Stoll, and P. Fulde (unpublished).
23. R. Dovesi, C. Ermondi, E. Ferrero, C. Pisani, and C. Roetti, Phys. Rev. B 29, 3591 (1984).
24. MCHF atomic electronic structure code, C. Froese-Fischer, The Hartree-Fock Method for Atoms - A Numerical Approach (Wiley, New York, 1976).
25. Ullmann's Encyclopedia of Industrial Chemistry, 5th, Completely revised edition, 1989, Vol. A13, p. 205.