Linear scaling density fitting

Journal of Chemical Physics

Volumn 125, Issue 19, 2006, Pages

  Sodt, Alex ^c   Subotnik, Joseph E ^c   Head Gordon, Martin ^a,b  

^a UNIVERSITY OF CALIFORNIA   (United States)

^b LAWRENCE BERKELEY NATIONAL LABORATORY   (United States)

^c NONE

Author keywords

[No Author keywords available]

Indexed keywords

ALGORITHMS; CARBON; LINEAR SYSTEMS; THREE DIMENSIONAL;

DENSITY FITTING (DF) APPROXIMATIONS; J-ENGINE TECHNIQUES; THREE-DIMENSIONAL CARBON SYSTEMS;

APPROXIMATION THEORY;

ALKANE; CARBON; GRAPHITE;

ALGORITHM; ARTICLE; BIOPHYSICS; CHEMISTRY; ELECTRON; KINETICS; THEORETICAL MODEL;

ALGORITHMS; ALKANES; BIOPHYSICS; CARBON; CHEMISTRY; ELECTRONS; GRAPHITE; KINETICS; MODELS, THEORETICAL;

EID: 33845303201     PISSN: 00219606     EISSN: None     Source Type: Journal    
DOI: 10.1063/1.2370949     Document Type: Article

References (45)

1. A. Szabo and N. Ostlund, Modern Quantum Chemistry (Dover, Mineola, NY, 1996).
2. R. Parr and W. Yang, Density-Functional Theory of Atoms and Molecules (Oxford University Press, New York, 1989).
3. E. Schwegler and M. Challacombe, J. Chem. Phys. 105, 2726 (1996).
4. C. Ochsenfeld, C. White, and M. Head-Gordon, J. Chem. Phys. 109, 1663 (1998).
5. R. E. Stratmann, G. Scuseria, and M. Frisch, Chem. Phys. Lett. 257, 213 (1996).
6. L. Greengard, Science 265, 909 (1994).
7. C. A. White, B. G. Johnson, P. M. W. Gill, and M. Head-Gordon, Chem. Phys. Lett. 230, 8 (1994).
8. M. C. Strain, G. E. Scuseria, and M. J. Frisch, Science 271, 51 (1996).
9. R. B. Murphy, Y. Cao, M. D. Beachy, M. N. Ringnalda, and R. A. Friesner, J. Chem. Phys. 112, 10131 (2000).
10. M. Sierka, A. Hogekamp, and R. Ahlrichs, J. Chem. Phys. 118, 9136 (2003).
11. G. Lippert, J. Hutter, and M. Parrinello, Theor. Chem. Acc. 103, 124 (1999).
12. L. Füsti-Molnár and P. Pulay, J. Chem. Phys. 117, 7827 (2002).
13. L. Füsti-Molnár and J. Kong, J. Chem. Phys. 122, 074108 (2005).
14. A. L. Sklar, J. Chem. Phys. 7, 984 (1939).
15. R. Mulliken, J. Chem. Phys. 46, 497 (1949).
16. P. Löwdin, J. Chem. Phys. 21, 374 (1953).
17. F. P. Billingsley and J. E. Bloor, J. Chem. Phys. 55, 5178 (1971).
18. J. L. Whitten, J. Chem. Phys. 58, 4496 (1973).
19. B. I. Dunlap, J. W. D. Connolly, and J. R. Sabin, J. Chem. Phys. 71, 3396 (1979).
20. B. Dunlap, THEOCHEM 501-502, 221 (2000).
21. M. D. Newton, J. Chem. Phys. 51, 3917 (1969).
22. E. J. Baerands, D. E. Ellis, and P. Ros, Chem. Phys. 2, 41 (1973).
23. W. Press, S. Teukolsky, W. Vetterling, and B. Flannery, Numerical Recipes in C, 2nd ed. (Cambridge University Press, Cambridge, U.K., 1999).
24. S. Goedecker, Rev. Mod. Phys. 71, 1085 (1999).
25. Y. Shao and M. Head-Gordon, Chem. Phys. Lett. 323, 425 (2000).
26. C. White and M. Head-Gordon, J. Chem. Phys. 104, 2620 (1996).
27. G. Ahmadi and J. Almlöf, Chem. Phys. Lett. 246, 364 (1995).
28. A. Schäfer, H. Horn, and R. Ahlrichs, J. Chem. Phys. 97, 2571 (1992).
29. F. Weigend, Phys. Chem. Chem. Phys. 8, 1057 (2006).
30. O. Vahtras, J. Almlöf, and M. W. Feyereisen, Chem. Phys. Lett. 213, 514 (1993).
31. B. I. Dunlap, THEOCHEM 529, 37 (2000).
32. Y. Jung, A. Sodt, P. M. W. Gill, and M. Head-Gordon, Proc. Natl. Acad. Sci. U.S.A. 102, 6692 (2005).
33. M. Benzi and C. Meyer, SIAM J. Sci. Comput. (USA) 16, 1159 (1995).
34. C. Fonseca Guerra, J. G. Snijders, G. te Velde, and E. J. Baerends, Theor. Chem. Acc. 99, 391 (1998).
35. A. Becke, J. Chem. Phys. 96, 2155 (1992).
36. C. Lee, W. Yang, and R. G. Parr, Phys. Rev. B 37, 785 (1988).
37. C. Van Alsenoy, J. Comput. Chem. 9, 620 (1988).
38. D. Wilhite and R. Euwema, Chem. Phys. Lett. 20, 610 (1973).
39. R. T. Gallant and A. St-Amant, Chem. Phys. Lett. 256, 569 (1996).
40. H.-J. Werner, F. Manby, and P. Knowles, J. Chem. Phys. 118, 8149 (2003).
41. N. H. F. Beebe and J. Linderberg, Int. J. Quantum Chem. 12, 683 (1977).
42. D. W. O'Neal and J. Simons, Int. J. Quantum Chem. 36, 673 (1989).
43. E. Anderson, Z. Bai, C. Bischof, LAPACK Users' Guide, 3rd ed. (Society for Industrial and Applied Mathematics, Philadelphia, PA, 1999).
44. Y. Shao, L. Füsti-Molnár, Y. Jung, Phys. Chem. Chem. Phys. 8, 3172 (2006).
45. R. Ahlrichs, Phys. Chem. Chem. Phys. 6, 5119 (2004).