Multiresolution quantum chemistry: Basic theory and initial applications

Journal of Chemical Physics

Volumn 121, Issue 23, 2004, Pages 11587-11598

  Harrison, Robert J ^a   Fann, George I ^a   Yanai, Takeshi ^a   Gan, Zhengting ^a   Beylkin, Gregory ^b  

^a OAK RIDGE NATIONAL LABORATORY   (United States)

^b UNIVERSITY OF COLORADO   (United States)

Author keywords

[No Author keywords available]

Indexed keywords

ATOMIC ORDER (AO); LOCAL DENSITY APPROXIMATION (LDA); MULTIRESOLUTION SOLVER; QUANTUM CHEMISTRY;

APPROXIMATION THEORY; BENZENE; BINDING ENERGY; CARRIER CONCENTRATION; GROUND STATE; KINETIC ENERGY; POISSON DISTRIBUTION;

QUANTUM THEORY;

EID: 11044224123     PISSN: 00219606     EISSN: None     Source Type: Journal    
DOI: 10.1063/1.1791051     Document Type: Article

References (61)

1. R. G. Parr and W. Yang, Density-Functional Theory of Atoms and Molecules, The International Series of Monographs on Chemistry Vol. 16 (Oxford University Press, New York, 1989).
2. G. Beylkin and M. J. Mohlenkamp, Proc. Natl. Acad. Sci. U.S.A. 99, 10246 (2002); See http://www.pnas.org/cgi/content/abstract/112329799v1
3. G. Beylkin and M. J. Mohlenkamp, Proc. Natl. Acad. Sci. U.S.A. 99, 10246 (2002); See http://www.pnas.org/cgi/content/abstract/112329799v1
4. A. D. Becke and R. M. Dickson, J. Chem. Phys. 89, 2993 (1988).
5. A. D. Becke and R. M. Dickson, J. Chem. Phys. 92, 3610 (1990).
6. C. Roothaan, Rev. Mod. Phys. 23, 69 (1951).
7. C. Roothaan, Rev. Mod. Phys. 32, 179 (1960).
8. G. Hall, Proc. R. Soc. London A230, 541 (1951).
9. S. Boys, Proc. R. Soc. London A200, 542 (1950).
10. T. Helgaker and P. Taylor, Modern Electronic Structure Theory (World Scientific, Singapore, 1995), pp. 725-856.
11. S. F. Boys and F. Bernardi, Mol. Phys. 19, 553 (1970).
12. S. Jaffard, Y. Meyer, and R. D. Ryan, Wavelets: Tools for Science & Technology [Society for Industrial and Applied Mathematics (SIAM), Philadelphia, PA, 2001]. revised edition.
13. G. Beylkin, R. Coifman, and V. Rokhlin, Commun. Pure Appl. Math. 44, 141 (1991); Yale University Technical Report No. YALEU/DCS/RR-696, 1989 (unpublished).
14. G. Beylkin, R. Coifman, and V. Rokhlin, Commun. Pure Appl. Math. 44, 141 (1991); Yale University Technical Report No. YALEU/DCS/RR-696, 1989 (unpublished).
15. G. Beylkin and R. Cramer, SIAM J. Sci. Comput. (USA) 24, 81 (2002).
16. B. Alpert, G. Beylkin, D. Gines, and L. Vozovoi, J. Comput. Phys. 182, 149 (2002); See ftp://amath.colorado.edu/pub/wavelets/papers/mwa.pdf
17. B. Alpert, G. Beylkin, D. Gines, and L. Vozovoi, J. Comput. Phys. 182, 149 (2002); See ftp://amath.colorado.edu/pub/wavelets/papers/mwa.pdf
18. H. Cheng, L. Greengard, and V. Rokhlin, J. Comput. Phys. 155, 468 (1999).
19. U. Trottenberg, C. Oosterlee, and A. Schüller, Multigrid (Academic, New York, 2001).
20. T. Beck, Int. J. Quantum Chem. 65, 477 (1997).
21. J. Bernholc, E. Briggs, D. Sullivan, C. Brabec, M. Nardelli, K. Rapcewicz, C. Roland, and M. Wensell, Int. J. Quantum Chem. 65, 531 (1997).
22. I. P. Daykov, T. A. Arias, and T. D. Engeness, Phys. Rev. Lett. 90, 216402 (2003).
23. A. Maloney, J. Kinsey, and B. Johnson, J. Chem. Phys. 117, 3548 (2002).
24. T. Engeness and T. Arias, Phys. Rev. B 65, 165106 (2002).
25. T. Arias, Rev. Mod. Phys. 71, 267 (1999).
26. S. Goedecker and O. Ivanov, Phys. Rev. B 59, 7270 (1999).
27. R. Lippen, T. Arias, and A. Edelman, J. Comput. Phys. 140, 278 (1998).
28. S. Goedecker and O. Ivanov, Solid State Commun. 105, 665 (1998).
29. P. Fischer and M. Defranceschi, SIAM (Soc. Ind. Appl. Math.) J. Numer. Anal. 35, 1 (1998).
30. M. Brewster, G. Fann, and Z. Yang, J. Math. Chem. 22, 117 (1997).
31. K. Cho, T. Arias, J. Joannopoulos, and P. Lam, Phys. Rev. Lett. 71, 1808 (1993).
32. A. Niklasson, C. Tymczak, and H. Roder, Phys. Rev. B 66, 155120 (2002).
33. T. Beck, Rev. Mod. Phys. 72, 1041 (2000).
34. J. Wang and T. Beck, J. Chem. Phys. 112, 9223 (2000).
35. J. Fattebert and J. Bernholc, Phys. Rev. B 62, 1713 (2000).
36. R. M. Dickson and A. D. Becke, J. Chem. Phys. 99, 3898 (1993).
37. R. M. Dickson and A. D. Becke, J. Phys. Chem. 100, 16105 (1996).
38. B. Alpert, SIAM J. Math. Anal. 24, 246 (1993).
39. See EPAPS Document No. E-JCPSA6-121-311438 for Appendix to Multiresolution Quantum Chemistry: basic theory and initial applications. A direct link to this document may be found in the online article's HTML reference section. The document may also be reached via the EPAPS homepage (http://www.aip.org/pubservs/epaps.html) or from ftp.aip.org in the directory /epaps/. See the EPAPS homepage for more information.
40. R. J. Harrison, G. I. Fann, T. Yanai, and G. Beylkin, Lecture Notes in Computer Science (Springer, Heidelberg, 2003), Vol. 2660, pp. 103-110.
41. G. Beylkin and L. Monzón (unpublished).
42. G. Beylkin and L. Monzón, Appl. Comput. Harmon. Anal. 12, 332 (2002).
43. G. Beylkin, G. Fann, R. Harrison, and R. Cramer (unpublished).
44. S. H. Vosko, L. Wilk, and M. Nusair, Can. J. Phys. 58, 1200 (1980).
45. N. C. Handy, M. T. Marron, and Hj Silverst, Phys. Rev. 180, 45 (1969).
46. M. H. Kalos, Phys. Rev. 128, 1791 (1962).
47. A. Gonís and W. Butler, Multiple Scattering in Solids (Springer, Berlin, 1999).
48. W. Hehre, R. Stewart, and J. Pople, J. Chem. Phys. 51, 2657 (1969).
49. R. Kendall, E. Apra, D. Bernholdt et al., Comput. Phys. Commun. 128, 260 (2000).
50. R. J. Harrison, J. Comput. Chem. 25, 328 (2004).
51. P. Pulay, Chem. Phys. Lett. 73, 393 (1980).
52. See http://www.python.org
53. See http://www.swig.org
54. G. Beylkin and J. M. Keiser, J. Comput. Phys. 132, 233 (1997).
55. See http://www.opendx.org
56. B. Alpert, Ph.D. thesis, Yale University, 1990.
57. T. Koga, M. Omura, H. Teruya, and A. Thakkar, J. Phys. B 28, 3113 (1995).
58. F. A. Pahl and N. C. Handy, Mol. Phys. 100, 3199 (2002).
59. A. Mitin, Phys. Rev. A 6201, 010501 (2000).
60. See http://physics.nist.gov/PhysRefData/DFTdata/contents.html
61. B. Bursten and R. Fenske, J. Chem. Phys. 67, 3138 (1977).