Parallel implementation of a direct method for calculating electrostatic potentials

Journal of Chemical Physics

Volumn 126, Issue 9, 2007, Pages

  Juślius, Jonas ^a   Sundholm, Dage ^b  

^a UNIVERSITY OF TROMSØ   (Norway)

^b UNIVERSITY OF HELSINKI   (Finland)

Author keywords

[No Author keywords available]

Indexed keywords

FINITE ELEMENT METHOD; FUNCTIONS; INTEGRATION; POISSON EQUATION; VOLTAGE MEASUREMENT;

COMPUTATIONAL SCALING; ELECTROSTATIC INTERACTION; ELECTROSTATIC POTENTIALS; GAUSSIAN QUADRATURE;

ELECTRIC POTENTIAL;

CHEMICAL MODEL; ELECTRICITY; REVIEW; STATISTICAL ANALYSIS;

DATA INTERPRETATION, STATISTICAL; ELECTROSTATICS; MODELS, CHEMICAL;

EID: 33847737843     PISSN: 00219606     EISSN: None     Source Type: Journal    
DOI: 10.1063/1.2436880     Document Type: Article

References (38)

1. J. S. Murray and P. Politzer, in Encyclopedia of Computational Chemistry, edited by, P. von Ragú Schleyer, N. L. Allinger, T. Clark, J. Gasteiger, P. A. Kollman, H. F. Schaefer III, and, P. R. Schreiner, (Wiley, New York, 1998), Vol. 2, p. 912.
2. G. Náray-Szabó and G. G. Ferenczy, Chem. Rev. (Washington, D.C.) 95, 829 (1995).
3. M. E. Davis and J. A. McCammon, J. Comput. Chem. 10, 386 (1989).
4. M. E. Davis and J. A. McCammon, Chem. Rev. (Washington, D.C.) 90, 509 (1990).
5. A. Nicholls and B. Honig, J. Comput. Chem. 12, 435 (1991).
6. B. Honig and A. Nicholls, Science 268, 1144 (1995).
7. C. Cortis and R. Friesner, J. Comput. Chem. 18, 1591 (1997).
8. M. Holst, N. Baker, and F. Wang, J. Comput. Chem. 21, 1319 (2000).
9. O. Engkvist, P. O. Åstrand, and G. Karlström, Chem. Rev. (Washington, D.C.) 100, 4087 (2000).
10. N. A. Baker, D. Sept, M. J. Holst, and J. A. McCammon, IBM J. Res. Dev. 45, 427 (2001).
11. R. J. F. Berger and D. Sundholm, Adv. Quantum Chem. 50, 235 (2005).
12. T. L. Beck, Rev. Mod. Phys. 72, 1041 (2000).
13. S. Goedecker, Rev. Mod. Phys. 71, 1085 (1999).
14. J. R. Chelikowsky, Y. Saad, S. Ogut, I. Vasiliev, and A. Stathopoulos, Phys. Status Solidi A 217, 173 (2000).
15. M. Heiskanen, T. Torsti, M. J. Puska, and R. M. Nieminen, Phys. Rev. B 63, 245106 (2001).
16. U. V. Waghmare, H. Kim, I. J. Park, N. Modine, P. Maragakis, and E. Kaxiras, Comput. Phys. Commun. 137, 341 (2001).
17. J. Kobus, L. Laaksonen, and D. Sundholm, Comput. Phys. Commun. 98, 346 (1996); http://laaksonen.csc.fi/num2d.html
18. J. Kobus, L. Laaksonen, and D. Sundholm, Comput. Phys. Commun. 98, 346 (1996); http://laaksonen.csc.fi/num2d.html
19. T. Torsti, T. Eirola, J. Enkovaara, Phys. Status Solidi B 243, 1016 (2006).
20. D. Sundholm, J. Chem. Phys. 122, 194107 (2005).
21. G. Fann, G. Beylkin, R. J. Harrison, and K. E. Jordan, IBM J. Res. Dev. 48, 161 (2004).
22. T. Y. G. I. Fann, Z. T. Gan, R. J. Harrison, and G. Beylkin, J. Chem. Phys. 121, 2866 (2004).
23. T. Y. G. I. Fann, Z. T. Gan, R. J. Harrison, and G. Beylkin, J. Chem. Phys. 121, 6680 (2004).
24. R. J. H. G. I. Fann, T. Yanai, Z. T. Gan, and G. Beylkin, J. Chem. Phys. 121, 11587 (2004).
25. T. Yanai, R. J. Harrison, and N. C. Handy, Mol. Phys. 103, 413 (2005).
26. H. J. Flad, W. Hackbusch, H. J. Luo, and D. Kolb, J. Comput. Phys. 205, 540 (2005).
27. L. Laaksonen, P. Pyykkö, and D. Sundholm, Chem. Phys. Lett. 96, 1 (1983).
28. R. J. Harrison, G. I. Fann, T. Yanai, and G. Beylkin, Multiresolution Quantum Chemistry in Multiwavelet Bases, Lecture Notes in Computer Science (Springer, Heidelberg, 2003), Vol. 2660, pp. 103-110.
29. G. Beylkin and L. Monzón, Appl. Comput. Harmon. Anal. 19, 17 (2005).
30. G. Beylkin and M. J. Mohlenkamp, SIAM J. Sci. Comput. (USA) 26, 2133 (2005).
31. G. Beylkin and L. Monzón, Appl. Comput. Harmon. Anal. 12, 332 (2002).
32. L. Frediani (private communication).
33. L. Greengard and V. Rokhlin, J. Comput. Phys. 73, 325 (1987).
34. C. A. White, B. G. Johnson, P. M. W. Gill, and M. Head-Gordon, Chem. Phys. Lett. 230, 8 (1994).
35. M. C. Strain, G. E. Scuseria, and M. J. Frisch, Science 271, 51 (1996).
36. R. Ahlrichs, M. Bär, M. Häser, H. Horn, and C. Kölmel, Chem. Phys. Lett. 162, 165 (1989); current version: see http://www.turbomole.de
37. R. Ahlrichs, M. Bär, M. Häser, H. Horn, and C. Kölmel, Chem. Phys. Lett. 162, 165 (1989); current version: see http://www.turbomole.de
38. A. Schäfer, C. Huber, and R. Ahlrichs, J. Chem. Phys. 100, 5829 (1994).