Comparison of two genres for linear scaling in density functional theory: Purification and density matrix minimization methods

Journal of Chemical Physics

Volumn 122, Issue 8, 2005, Pages

  Jordan, Daniel K ^a   Mazziotti, David A ^a  

^a UNIVERSITY OF CHICAGO   (United States)

Author keywords

[No Author keywords available]

Indexed keywords

CLUSTERS; DENSITY MATRIX MINIMIZATION; LINEAR SCALING METHOD; ORBITALS;

EIGENVALUES AND EIGENFUNCTIONS; HAMILTONIANS; MATRIX ALGEBRA; PROBABILITY DENSITY FUNCTION; PROTEINS; PURIFICATION;

COMPUTATIONAL METHODS;

EID: 22944478031     PISSN: 00219606     EISSN: None     Source Type: Journal    
DOI: 10.1063/1.1853378     Document Type: Article

References (25)

1. M. Challacombe and E. Schwegler, J. Chem. Phys. 106, 5526 (1997).
2. D. A. Mazziotti, Phys. Rev. E 68, 066701 (2003).
3. A. M. N. Niklasson, C. J. Tymczak, and M. Challacombe, J. Chem. Phys. 118, 8611 (2003).
4. A. M. N. Niklasson, Phys. Rev. B 66, 155115 (2002).
5. A. H. R. Palser and D. E. Manolopoulos, Phys. Rev. B 58, 12704 (1998).
6. S. Goedecker, Rev. Mod. Phys. 71, 1085 (1999).
7. D. A. Mazziotti, J. Chem. Phys. 115, 8305 (2001).
8. X.-P. Li, R. W. Nunes, and D. Vanderbilt, Phys. Rev. B 47, 10891 (1993).
9. M. S. Daw, Phys. Rev. B 47, 10895 (1993).
10. R. W. Nunes and D. Vanderbilt, Phys. Rev. B 50, 17611 (1994).
11. C. A. White, P. Maslen, M. S. Lee, and M. Head-Gordon, Chem. Phys. Lett. 276, 133 (1997).
12. M. Challacombe, J. Chem. Phys. 110, 2332 (1999).
13. J. M. Millam and G. E. Scuseria, J. Chem. Phys. 106, 5569 (1997).
14. A. D. Daniels, J. M. Millam, and G. E. Scuseria, J. Chem. Phys. 107, 425 (1997).
15. Y. Shao, C. Saravanan, M. Head-Gordon, and C. White, J. Chem. Phys. 118, 8551 (2003).
16. H. Larsen, J. Olsen, P. Jørgensen, and T. Helgaker, J. Chem. Phys. 115, 9685 (2001).
17. A. D. Daniels and G. E. Scuseria, J. Chem. Phys. 110, 1321 (1999).
18. D. R. Bowler, M. Aoki, C. M. Goringe, A. P. Horsfield, and D. G. Pettifor, Modell. Simul. Mater. Sci. Eng. 5, 199 (1997).
19. R. McWeeny, Rev. Mod. Phys. 32, 335 (1960).
20. W. Z. Liang and M. Head-Gordon, J. Chem. Phys. 12, 10379 (2004).
21. M. Challacombe, E. Schwegler, C. Tymczak, C.K. Gan, K. Nemeth, and A.M. N. Niklasson, MondoSCF v.1.0α4 program suite for massively parallel, linear scaling SCF theory and ab initio molecular dynamics, 2004; URL http://www.t12.lanl.gov/mchalla/
22. M. Challacombe, Comput. Phys. Commun. 128, 93 (2000).
23. P. Pulay, Chem. Phys. Lett. 73, 393 (1980).
24. A. D. Becke, Phys. Rev. A 38, 3098 (1988).
25. C. Lee, W. Yang, and R. G. Parr, Phys. Rev. B 37, 785 (1988).