Transforms for idempotency purification of density matrices in linear-scaling electronic-structure calculations

Chemical Physics Letters

Volumn 340, Issue 5-6, 2001, Pages 552-558

  Holas, A ^a  

^a INSTITUTE OF PHYSICAL CHEMISTRY   (Poland)

Author keywords

[No Author keywords available]

Indexed keywords

EID: 0000098854     PISSN: 00092614     EISSN: None     Source Type: Journal    
DOI: 10.1016/S0009-2614(01)00409-2     Document Type: Article

References (19)

1. Kryachko E.S. Chem. Phys. Lett. 318:2000;210.
2. Li X.-P., Nunes R.W., Vanderbilt D. Phys. Rev. B. 47:1993;10891.
3. Daw M.S. Phys. Rev. B. 47:1993;10895.
4. Mauri F., Galli G., Carr R. Phys. Rev. B. 47:1993;9973.
5. Ordejón P., Drabold D.A., Grumbach M.P., Martin R.M. Phys. Rev. B. 48:1993;14646.
6. Hierse W., Stechel E.B. Phys. Rev. B. 50:1994;17811.
7. Hernández E., Gillan M.J., Goringe C.M. Phys. Rev. B. 53:1996;7147.
8. Yang W. Phys. Rev. B. 56:1997;9294.
9. Palser A.H.R., Manolopoulos D.E. Phys. Rev. B. 58:1998;12704.
10. Challacombe M. J. Chem. Phys. 110:1999;2332.
11. Bowler D.R., Gillan M.J. Comput. Phys. Commun. 120:1999;95.
12. Pfrommer B.G., Demmel J., Simon H. J. Comput. Phys. 150:1999;287.
13. Beylkin G., Coult N., Mohlenkamp M.J. J. Comput. Phys. 152:1999;32.
14. Bowler D.R., Bush I.J., Gillan M.J. Int. J. Quantum Chem. 77:2000;831.
15. McWeeny R. Rev. Mod. Phys. 32:1960;335.
16. Nunes R.W., Vanderbilt D. Phys. Rev. Lett. 73:1994;712.
17. Abramowitz M., Stegun I.A. Handbook of Mathematical Functions. 1972;Dover, New York.
18. Howard S.T., Huke J.P., Mallinson P.R., Frampton C.S. Phys. Rev. B. 49:1994;7124.
19. Holas A., March N.H. Phys. Rev. B. 55:1997;9422.