SG-0: A small standard grid for DFT quadrature on large systems

Journal of Computational Chemistry

Volumn 27, Issue 6, 2006, Pages 730-739

  Chien, Siu Hung ^a   Gill, Peter M W ^a  

^a AUSTRALIAN NATIONAL UNIVERSITY   (Australia)

Author keywords

DFT; Grid error; Numerical integration; Quadrature; Standard quadrature grid

Indexed keywords

ANGLE MEASUREMENT; BIOCHEMISTRY; CALCULATIONS; ERRORS; PROBABILITY DENSITY FUNCTION;

ANGULAR COORDINATES; CORRELATION ENERGY; GRID ERROR; NUMERICAL INTEGRATION; QUADRATURE; STANDARD QUADRATURE GRID;

LARGE SCALE SYSTEMS;

EID: 33645715290     PISSN: 01928651     EISSN: 1096987X     Source Type: Journal    
DOI: 10.1002/jcc.20383     Document Type: Article

References (43)

1. Hohenberg, P.; Kohn, W., Phys Rev 1964, 136, B864.
2. Perdew, J. P.; Schmidt, K. In Density Functional Theory and Its Application to Materials; van Doren, V.; van Alsenoy C.; Geerlings, P., Eds.; AIP Conf. Proc. No. 577, Melville, NY, 2001.
3. Perdew, J. P.; Zunger, A. Phys Rev 1981, B 23, 5048.
4. Dirac, P. A. M. Proc Cam Philos Soc 1930 26, 376;
5. Slater, J. C. Phys Rev 1951, 81, 385.
6. Zheng, Y. C.; Almlöf, J. Chem Phys Lett 1993, 214, 397;
7. J Mol Struct (Theochem) 1996, 288, 277.
8. Werpetinski, K. S.; Cook, M. Phys Rev A 1995, 52, R3397;
9. J Chem Phys 1997, 106, 7124.
10. Glaesemann, K. R.; Gordon, M. S. J Chem Phys 1998, 108, 9959;
11. Glaesemann, K. R.; Gordon, M. S. J Chem Phys, 1999, 110, 6580;
12. Glaesemann, K. R.; Gordon, M. S. J Chem Phys, 2000, 112, 10738.
13. Berghold, G.; Hutter, J.; Parrinello, M. Theor Chem Acc 1998, 99, 344.
14. Becke, A. D. J Chem Phys 1988, 88, 2547.
15. Murray, C. W.; Handy, N. C.; Laming, G. J. Mol Phys 1993, 78, 997.
16. Gill, P. M. W.; Johnson, B. G.; Pople, J. A. Chem Phys Lett 1993, 209, 506.
17. Treutler O.; Ahlrichs, R. J Chem Phys 1995, 102, 346.
18. Mura, M. E.; Knowles, P. J. J Chem Phys 1996, 104, 9848.
19. Lindh, R.; Malmqvist P. - A.; Gagliardi, L. Theor Chem Acc 2001, 106, 178.
20. Gill, P. M. W.; Chien, S. -H. J Comput Chem 2003, 24, 732.
21. El-Sherbiny, A.; Poirier, R. A. J Comput Chem 2004, 25, 1378.
22. Pérez-Jordá, J. M.; Becke A. D.; San-Fabián, E. J Chem Phys 1994, 100, 6520.
23. Köster, A. M.; FIores-Moreno, R.; Reveles, J. U. J Chem Phys 2004, 121, 681.
24. White, C. A.; Johnson, B. G.; Gill, P. M. W.; Head-Gordon, M. Chem Phys Lett 1994, 230, 8.
25. Fusti-Molnar, L.; Pulay, P. J Chem Phys 2002, 117, 7827;
26. Fusti-Molnar, L.; Kong, J. J Chem Phys 2005, 122, 074108.
27. Kato, T. Commun Pur Appl Math 1957, 10, 151.
28. Stroud, A. H. Approximate calculation of multiple integrals; Prentice-Hall: Englewood Cliffs, NJ, 1971.
29. Lebedev, V. I. Zh Vychisl Mat Mat Fiz 1975, 15, 48;
30. Zh Vychisl Mat Mat Fiz 1976, 16, 293;
31. Sibirsk Mat Zh 1977, 18, 132.
32. Lebedev V. I.; Skorokhodov, A. L. Russian Acad Sci Dokl Math 1992, 45, 587.
33. Lebedev V. I.; Laikov, D. N. Dokl Akad Nauk 1999, 366, 741.
34. Koch, W.; Holthausen, M. C. A Chemists Guide to Density Functional Theory; Wiley-VCH: Weinheim, 2001.
35. Delley, B. J Comput Chem 1996, 17, 1152.
36. Kong, J.; White, C. A.; Krylov, A. I.; Sherrill, D.; Adamson, R. D.; Furlani, T. R.; Lee, M. S.; Lee, A. M.; Gwaltney, S. R.; Adams, T. R.; Ochsenfeld, C.; Gilbert, A. T. B.; Kedziora, G. S.; Rassolov, V. A.; Maurice, D. R.; Nair, N.; Shao, Y.; Besley, N. A.; Maslen, P. E.; Dombroski, J. P.; Daschel, H.; Zhang, W.; Korambath, P. P.; Baker, J.; Byrd, E. F. C.; Van Voorhis, T.; Oumi, M.; Hirata, S.; Hsu, C. P.; Ishikawa, N.; Florian, J.; Warshel, A.; Johnson, B. G.; Gill, P. M. W.; Head-Gordon, M.; Pople, J. A.; J Comput Chem 2000, 21, 1532.
37. Pople, J. A.; Head-Gordon, M.; Fox, D. J.; Raghavachari, K.; Curtiss, L. A. J Chem Phys 1989, 90, 5622;
38. Curtiss, L. A.; Jones, C.; Trucks, G. W.; Raghavachari, K.; Pople, J. A. J Chem Phys 1990, 93, 2537
39. Curtiss, L. A.; Raghavachari, K.; Pople, J. A. J Chem Phys 1995, 103, 4192;
40. Curtiss, L. A.; Raghavachari, K.; Trucks, G. W.; Pople, J. A. J Chem Phys 1992, 94, 7221.
41. Curtiss, L. A.; Raghavachari, K.; Redfern, P. C.; Rassolov, V.; Pople, J. A. J Chem Phys 1998, 109, 7764.
42. http://rsc.anu.edu.au/~pgill/research.php.
43. Martin, J. M. L.; Bauschlicher, C. W.; Ricca, A.; Comput Phys Commun 2001, 133, 189.