Linear scaling density matrix perturbation theory for basis-set-dependent quantum response calculations: An orthogonal formulation

Journal of Chemical Physics

Volumn 127, Issue 6, 2007, Pages

  Niklasson, Anders M N ^a,b   Weber, Vaĺry ^c  

^a LOS ALAMOS NATIONAL LABORATORY   (United States)

^b ROYAL INSTITUTE OF TECHNOLOGY   (Sweden)

^c UNIVERSITY OF ZURICH   (Switzerland)

Author keywords

[No Author keywords available]

Indexed keywords

EIGENVALUES AND EIGENFUNCTIONS; FACTORIZATION; LINEAR SYSTEMS; MATHEMATICAL TRANSFORMATIONS; MATRIX ALGEBRA; QUANTUM THEORY;

BASIS SET DEPENDENT QUANTUM RESPONSE CALCULATIONS; INVERSE OVERLAP MATRIX; LINEAR SCALING DENSITY MATRIX PERTURBATION THEORY; ORTHOGONAL FORMULATION;

PERTURBATION TECHNIQUES;

EID: 34547899228     PISSN: 00219606     EISSN: None     Source Type: Journal    
DOI: 10.1063/1.2755775     Document Type: Article

References (60)

1. A. M. N. Niklasson and M. Challacombe, Phys. Rev. Lett. 92, 193001 (2004).
2. V. Weber, A. M. N. Niklasson, and M. Challacombe, Phys. Rev. Lett. 92, 193002 (2004).
3. V. Weber, A. M. N. Niklasson, and M. Challacombe, J. Chem. Phys. 123, 44106 (2005).
4. H. J. Xiang, J. Yang, J. G. Hou, and Q. Zhu, Phys. Rev. Lett. 97, 266402 (2006).
5. G. Galli, Curr. Opin. Solid State Mater. Sci. 1, 864 (1996).
6. P. Ordejón, Comput. Mater. Sci. 12, 157 (1998).
7. S. Goedecker, Rev. Mod. Phys. 71, 1085 (1999).
8. G. Scuseria, J. Phys. Chem. 103, 4782 (1999).
9. S. Y. Wu and C. S. Jayanthi, Phys. Rep. 358, 1 (2002).
10. S. Goedecker and G. E. Scuseria, Comput. Sci. Eng. 5, 14 (2003).
11. A. M. N. Niklasson, V. Weber, and M. Challacombe, J. Chem. Phys. 123, 44107 (2005).
12. J. Pople, R. Krishnan, H. B. Schlegel, and J. S. Binkley, Int. J. Quantum Chem. S13, 225 (1979).
13. H. Sekino and R. J. Bartlett, J. Chem. Phys. 85, 976 (1986).
14. S. P. Karna and M. Dupuis, J. Comput. Chem. 12, 487 (1991).
15. S. Baroni, P. Giannozzi, and A. Testa, Phys. Rev. Lett. 58, 1861 (1987).
16. S. Baroni, E. de Gironcoli, A. D. Corso, and P. Giannozzi, Rev. Mod. Phys. 73, 515 (2001).
17. M. Lazzeri and F. Mauri, Phys. Rev. Lett. 90, 036401 (2003).
18. M. Lazzeri and F. Mauri, Phys. Rev. B 68, 161101 (2003).
19. C. Ochsenfeld and M. Head-Gordon, Chem. Phys. Lett. 270, 399 (1997).
20. H. Larsen, T. Helgaker, J. Olsen, and P. Jorgensen, J. Chem. Phys. 115, 10344 (2001).
21. C. Ochsenfeld, J. Kussmann, and F. Koziol, Angew. Chem., Int. Ed. 43, 4485 (2004).
22. A. F. Izmaylov, E. N. Brothers, and G. E. Scuseria, J. Chem. Phys. 125, 224105 (2006).
23. S. Coriani, S. Host, B. Jansik, L. Thogersen, J. Olsen, P. Jorgensen, S. Reine, F. Pawlowski, T. Helgaker, and P. Salek, J. Chem. Phys. 126, 154108 (2007).
24. S. Yokojima and G. H. Chen, Chem. Phys. Lett. 292, 379 (1998).
25. K. Yabana and G. F. Bertsch, Int. J. Quantum Chem. 75, 55 (1999).
26. A. Tsolakidis, D. Sanchez-Portal, and R. Martin, Phys. Rev. B 66, 235416 (2002).
27. F. Wang, C. Y. Yam, G. H. Chen, and K. Fan, J. Chem. Phys. 126, 134104 (2007).
28. M. Benzi, C. D. Meyer, and M. Tma, SIAM J. Sci. Comput. (USA) 17, 1135 (1996).
29. M. Challacombe, J. Chem. Phys. 110, 2332 (1999).
30. G. Golub and C. F. van Loan, Matrix Computations (Johns Hopkins University Press, Baltimore, 1996).
31. A. M. N. Niklasson, Phys. Rev. B 66, 155115 (2002).
32. R. McWeeny, Proc. R. Soc. London, Ser. A 235, 496 (1956).
33. R. McWeeny, Rev. Mod. Phys. 32, 335 (1960).
34. W. L. Clinton, A. J. Galli, and L. J. Massa, Phys. Rev. 177, 7 (1969).
35. A. H. R. Palser and D. E. Manolopoulos, Phys. Rev. B 58, 12704 (1998).
36. A. Holas, Chem. Phys. Lett. 340, 552 (2001).
37. R. Pino and G. E. Scuseria, Chem. Phys. Lett. 360, 117 (2002).
38. A. M. N. Niklasson, C. J. Tymczak, and M. Challacombe, J. Chem. Phys. 118, 8611 (2003).
39. A. M. N. Niklasson, Phys. Rev. B 68, 233104 (2003).
40. D. A. Mazziotti, Phys. Rev. E 68, 066701 (2003).
41. E. H. Rubensson and P. Salek, J. Comput. Chem. 26, 1628 (2005).
42. H. J. Xiang, W. Z. Liang, J. Yang, J. G. Hou, and Q. Zhu, J. Chem. Phys. 123, 124105 (2005).
43. E. H. Rubensson and H. J. A. Jensen, Chem. Phys. Lett. 26, 591 (2006).
44. T. Helgaker, P. Jorgensen, and J. Olsen, Molecular Electronic-Structure Theory, 1st ed. (Wiley, New York, 2002).
45. R. McWeeny, Phys. Rev. 126, 1028 (1962).
46. W. Kohn, Phys. Rev. 115, 809 (1959).
47. W. Kohn, Phys. Rev. Lett. 76, 3168 (1996).
48. R. Baer and M. Head-Gordon, Phys. Rev. Lett. 79, 3962 (1997).
49. S. Ismail-Beigi and T. A. Arias, Phys. Rev. Lett. 82, 2127 (1999).
50. M. B. Hastings, Phys. Rev. Lett. 93, 126402 (2004).
51. M. Challacombe, Comput. Phys. Commun. 128, 93 (2000).
52. D. R. Bowler, T. Miyazaki, and M. Gillan, Comput. Phys. Commun. 137, 255 (2001).
53. C. Saravanan, C. Shao, R. Baer, P. N. Ross, and M. Head-Gordon, J. Comput. Chem. 24, 618 (2003).
54. S. Goedecker and M. Teter, Phys. Rev. B 51, 9455 (1995).
55. R. N. Silver, H. Roder, A. F. Voter, and J. D. Kress, J. Comput. Phys. 124, 115 (1996).
56. M. Benzi and C. D. Meyer, SIAM J. Sci. Comput. (USA) 16, 1159 (1995).
57. M. Benzi, R. Kouhia, and M. Tuma, Comput. Methods Appl. Mech. Eng. 190, 6533 (2001).
58. A. M. N. Niklasson, Phys. Rev. B 70, 193102 (2004).
59. P. O. Löwdin, J. Chem. Phys. 18, 365 (1950).
60. P. O. Löwdin, Adv. Phys. 5, 3 (1956).