Implicit purification for temperature-dependent density matrices

Physical Review B - Condensed Matter and Materials Physics

Volumn 68, Issue 23, 2003, Pages

  Niklasson, Anders M N ^a  

^a LOS ALAMOS NATIONAL LABORATORY   (United States)

Author keywords

[No Author keywords available]

Indexed keywords

ARTICLE; CALCULATION; DENSITY; ELECTRON; LINEAR SYSTEM; MATHEMATICS; PURIFICATION; TEMPERATURE DEPENDENCE; THEORY;

EID: 0842278624     PISSN: 10980121     EISSN: 1550235X     Source Type: Journal    
DOI: 10.1103/PhysRevB.68.233104     Document Type: Article

References (31)

1. S. Goedecker, Rev. Mod. Phys. 71, 1085 (1999).
2. S.Y. Wu and C.S. Jayanthi, Phys. Rep. 358, 1 (2002).
3. e/N. For nonorthogonal representations see, for example, Ref. 19.
4. X.-P. Li, W. Nunes, and D. Vanderbilt, Phys. Rev. B 47, 10 891 (1993).
5. W. Kohn, Phys. Rev. Lett. 76, 3168 (1996).
6. R. McWeeny, Rev. Mod. Phys. 32, 335 (1960).
7. W.L. Clinton, A.J. Galli, and L.J. Masa, Phys. Rev. 177, 7 (1969).
8. A.H.R. Palser and D.E. Manolopoulos, Phys. Rev. B 58, 12 704 (1998).
9. A. Holas, Chem. Phys. Lett. 340, 552 (2001).
10. A.M.N. Niklasson, C.J. Tymczak, and H. Röder, Phys. Rev. B 66, 155120 (2002).
11. A.M.N. Niklasson, Phys. Rev. B 66, 155115 (2002).
12. A.M.N. Niklasson, C.J. Tymczak, and M. Challacombe, J. Chem. Phys. 118, 8611 (2003).
13. S. Goedecker and L. Colombo, Phys. Rev. Lett. 73, 122 (1994).
14. R.N. Silver and H. Roder, Int. J. Mod. Phys. C 5, 735 (1994).
15. L.W. Wang, Phys. Rev. B 49, 10 154 (1994).
16. R.N. Silver, H. Roder, A.F. Voter, and J.D. Kress, J. Chem. Phys. 124, 115 (1996).
17. R. Baer, and M. Head-Gordon, J. Chem. Phys. 107, 10003 (1997).
18. A. Liang, C. Saravanan, Y. Shao, R. Baer, A. T. Bell, and M. Head-Gordon, J. Chem. Phys. 119, 4117 (2003).
19. M. Challacombe, J. Chem. Phys. 110, 2332 (1999).
20. D.R. Bowler and M.J. Gillan, Comput. Phys. Commun. 120, 95 (1999).
21. T. Helgaker, H. Larsen, J. Olsen, P. Jorgensen, Chem. Phys. Lett. 327, 397 (2000).
22. M. Head-Gordon, Y.H. Shao, C. Saravanan, and C.A. White, Mol. Phys. 101, 37 (2003).
23. Y.H. Shao, C. Saravanan, M. Head-Gordon, and C.A. White, J. Chem. Phys. 118, 6144 (2003).
24. A.D. Daniels and G.E. Scuseria, J. Chem. Phys. 110, 1321 (1999).
25. M.S. Paterson and L.J. Stockmyer, SIAM J. Comput. 2, 60 (1973).
26. C. Moler and C. Van Loan, SIAM Rev. 45, 3 (2003).
27. M.R. Hestenes and E. Stiefel, J. Res. Natl. Bur. Stand. 49, 409 (1952).
28. M. Benzi, C.D. Meyer, and M. Tuma, SIAM J. Sci. Comput. (USA) 17, 1135 (1996).
29. C.S. Kenney and A.J. Laub, SIAM J. Matrix Anal. Appl. 2, 273 (1991).
30. G. Beylkin, N. Coult, and M. Mohlenkamp, J. Comput. Phys. 152, 32 (1999).
31. S. Goedecker, Phys. Rev. B 48, 17 573 (1993).