An exact reformulation of the diagonalization step in electronic structure calculations as a set of second order nonlinear equations

Journal of Chemical Physics

Volumn 120, Issue 22, 2004, Pages 10379-10384

  Liang, Wanzhen ^a,b   Head Gordon, Martin ^a  

^a UNIVERSITY OF CALIFORNIA   (United States)

^b UNIVERSITY OF SCIENCE AND TECHNOLOGY OF CHINA   (China)

Author keywords

[No Author keywords available]

Indexed keywords

CORRELATION FUNCTIONS; COULOMB INTERACTIONS; DIAGONALIZATION; SELF CONSISTENT FIELD (SCF);

ALGORITHMS; COMPUTATIONAL METHODS; DEGREES OF FREEDOM (MECHANICS); DENSITY (SPECIFIC GRAVITY); HAMILTONIANS; MATHEMATICAL TRANSFORMATIONS; MATRIX ALGEBRA; MOLECULAR DYNAMICS; NONLINEAR EQUATIONS;

ELECTRONIC STRUCTURE;

ALGORITHM; ARTICLE; BIOPHYSICS; CHEMICAL MODEL; ELECTRONICS; KINETICS; NONLINEAR SYSTEM;

ALGORITHMS; BIOPHYSICS; ELECTRONICS; KINETICS; MODELS, CHEMICAL; NONLINEAR DYNAMICS;

EID: 2942644672     PISSN: 00219606     EISSN: None     Source Type: Journal    
DOI: 10.1063/1.1729870     Document Type: Article

References (51)

1. T. Helgaker, P. Jorgensen, and J. Olsen, Molecular Electronic Structure Theory (Wiley, Chichester, 2000).
2. R. G. Parr and W. Yang, Density-Functional Theory of Atoms and Molecules (Oxford, New York, 1989).
3. W. Kohn, A. D. Becke, and R. G. Parr, J. Phys. Chem. 100, 12974 (1996).
4. J. A. Pople, P. M. W. Gill, and B. G. Johnson, Chem. Phys. Lett. 199, 557 (1992).
5. C. A. White, B. G. Johnson, P. M. W. Gill, and M. Head-Gordon, Chem. Phys. Lett. 230, 8 (1994).
6. M. C. Strain, G. E. Scuseria, and M. J. Frisch, Science 271, 51 (1996).
7. C. A. White, B. G. Johnson, P. M. W. Gill, and M. Head-Gordon, Chem. Phys. Lett. 253, 268 (1996).
8. Y. H. Shao, C. A. White, and M. Head-Gordon, J. Chem. Phys. 114, 6572 (2001).
9. L. Fusti-Molnar and P. Pulay, J. Chem. Phys. 117, 7827 (2002).
10. E. Schwegler, M. Challacombe, and M. Head-Gordon, J. Chem. Phys. 106, 9708 (1997).
11. C. Ochsenfeld, C. A. White, and M. Head-Gordon, J. Chem. Phys. 109, 1663 (1998).
12. J. M. Perezjorda and W. T. Yang, Chem. Phys. Lett. 241, 469 (1995).
13. R. E. Stratmann, G. E. Scuseria, and M. J. Frisch, Chem. Phys. Lett. 257, 213 (1996).
14. C. C. J. Roothaan, Rev. Mod. Phys. 23, 69 (1951).
15. P. Pulay, J. Comput. Chem. 3, 556 (1982).
16. R. McWeeny, Rev. Mod. Phys. 32, 335 (1960).
17. J. Douady, Y. Ellinger, R. Subra, and B. Levy, J. Chem. Phys. 72, 1452 (1980).
18. G. B. Bacskay, Chem. Phys. 61, 385 (1981).
19. G. Chaban, M. W. Schmidt, and M. S. Gordon, Theor. Chem. Acc. 97, 88 (1997).
20. T. Van Voorhis and M. Head-Gordon, Mol. Phys. 100, 1713 (2002).
21. S. Goedecker, Rev. Mod. Phys. 71, 1085 (1999).
22. G. E. Scuseria, J. Phys. Chem. A 103, 4782 (1999).
23. D. R. Bowler, T. Miyazaki, and M. J. Gillan, J. Phys.: Condens. Matter 14, 2781 (2002).
24. X. P. Li, W. Nunes, and D. Vanderbilt, Phys. Rev. B 47, 10891 (1993).
25. S. Goedecker and L. Colombo, Phys. Rev. Lett. 73, 122 (1994).
26. A. H. R. Palser and D. E. Manolopoulos, Phys. Rev. B 58, 12704 (1998).
27. M. Challacombe, J. Chem. Phys. 110, 2332 (1999).
28. T. Helgaker, H. Larsen, J. Olsen, and P. Jorgensen, Chem. Phys. Lett. 327, 397 (2000).
29. W. Z. Liang, C. Saravanan, Y. H. Shao, R. Baer, A. T. Bell, and M. Head-Gordon, J. Chem. Phys. 119, 4117 (2003).
30. Y. Shao, C. Saravanan, M. Head-Gordon, and C. A. White, J. Chem. Phys. 118, 6144 (2003).
31. F. Mauri, G. Galli, and R. Car, Phys. Rev. B 47, 9973 (1993).
32. P. Ordejon, D. A. Drabold, M. P. Grumbach, and R. M. Martin, Phys. Rev. B 48, 14646 (1993).
33. J. J. P. Stewart, Int. J. Quantum Chem. 58, 133 (1996).
34. W. T. Yang, Phys. Rev. B 56, 9294 (1997).
35. J. Van de Vondele and J. Hutter, J. Chem, Phys. 118, 4365 (2003).
36. A. D. Daniels and G. E. Scuseria, J. Chem. Phys. 110, 1321 (1999).
37. W. Z. Liang and M. Head-Gordon, J. Phys. Chem. A 108, 3206 (2004).
38. J. Hutter, M. Parrinello, and S. Vogel, J. Chem. Phys. 101, 3862 (1994).
39. M. Head-Gordon and J. A. Pople, J. Phys. Chem. 92, 3063 (1988).
40. G. H. Golub and C. F. Van Loan, Matrix Computations, 2nd ed. (Johns Hopkins, Baltimore, 1989).
41. A. Edelman, T. A. Arias, and S. T. Smith, SIAM J. Matrix Anal. Appl. 20, 303 (1998).
42. J. J. P. Stewart, P. Csaszar, and P. Pulay, J. Comput. Chem. 3, 227 (1982).
43. K. Suzuki and R. Okamoto, Prog. Theor. Phys. 92, 1045 (1994).
44. I. Shavitt and L. T. Redmon, J. Chem. Phys. 73, 5711 (1980).
45. P. O. Lowdin, Linear Algebra for Quantum Theory (Wiley, New York, 1998).
46. E. Artacho and L. M. Delbosch, Phys. Rev. A 43, 5770 (1991).
47. C. A. White, P. Maslen, M. S. Lee, and M. Head-Gordon, Chem. Phys. Lett. 276, 133 (1997).
48. M. Head-Gordon, P. E. Maslen, and C. A. White, J. Chem. Phys. 108, 616 (1998).
49. M. Head-Gordon, Y. H. Shao, C. Saravanan, and C. A. White, Mol. Phys. 101, 37 (2003).
50. J. M. Millam and G. E. Scuseria, J. Chem. Phys. 106, 5569 (1997).
51. J. Kong, C. A. White, A. I. Krylov et al., J. Comput. Chem. 21, 1532 (2000).