Efficient solution of Poisson's equation with free boundary conditions

Journal of Chemical Physics

Volumn 125, Issue 7, 2006, Pages

  Genovese, Luigi ^a   Deutsch, Thierry ^a   Neelov, Alexey ^b   Goedecker, Stefan ^b   Beylkin, Gregory ^c  

^a CEA GRENOBLE   (France)

^b UNIVERSITY OF BASEL   (Switzerland)

^c UNIVERSITY OF COLORADO   (United States)

Author keywords

[No Author keywords available]

Indexed keywords

CHARGE DISTRIBUTIONS; ELECTROSTATIC POTENTIALS; FREE BOUNDARY CONDITIONS; PLANE WAVE METHODS;

BOUNDARY CONDITIONS; ELECTROSTATICS; INTERPOLATION;

POISSON EQUATION;

EID: 33747588774     PISSN: 00219606     EISSN: None     Source Type: Journal    
DOI: 10.1063/1.2335442     Document Type: Article

References (25)

1. P. Ewald, Ann. Phys. 64, 251 (1921).
2. L. Greengard and V. Rokhlin, J. Comput. Phys. 73, 325 (1987);
3. H. Cheng, L. Greengard, and V. Rokhlin, J. Comput. Phys., ibid 155, 468 (1999).
4. M. Strain, G. Scuseria, and M. Frisch, Science 271, 51 (1996);
5. P. Maslen, C. Ochsenfeld, C. White, M. Lee, and M. Head-Gordon, J. Phys. Chem. 102, 2215 (1998);
6. J. Perez-Jorda and W. Yang, J. Chem. Phys. 107, 1218 (1997).
7. S. Goedecker and O. Ivanov, Solid State Commun. 105, 665 (1998).
8. R. W. Hockney, Methods Comput. Phys. 9, 135 (1970).
9. L. Füsti-Molnar and P. Pulay, J. Chem. Phys. 116, 7795 (2002).
10. J. R. Chelikowsky, N. Troullier, and Y. Saad, Phys. Rev. Lett. 72, 1240 (1994).
11. J. E. Pask, B. M. Klein, C. Y. Fong, and P. A. Sterne, Phys. Rev. B 59, 12352 (1999).
12. I. Daubechies, Ten Lectures on Wavelets (SIAM, Philadelphia, PA, 1992);
13. S. Goedecker, Wavelets and Their Application for the Solution of Differential Equations (Presses Polytechniques Universitaires et Romandes, Lausanne, Switzerland, 1998).
14. G. Deslauriers and S. Dubuc, Constructive Approx. 5, 49 (1989).
15. S. Goedecker, Comput. Phys. Commun. 76, 294 (1993).
16. G. Beylkin and L. Monzon, Appl. Comput. Harmon. Anal. 19, 17 (2005);
17. G. Beylkin and M. J. Mohlenkamp, SIAM J. Sci. Comput. (USA) 26, 2133 (2005);
18. Proc. Natl. Acad. Sci. U.S.A. 99, 10246 (2002).
19. The same expansion was used to find a wavelet representation of the entire integral operator in R. Harrison, G. Fann, T. Yanai, Z. Gan, and G. Beylkin, J. Chem. Phys. 121, 11587 (2004).
20. G. J. Martyna and M. E. Tuckerman, J. Chem. Phys. 110, 2810 (1999).
21. J. Hutter, A. Alavi, T. Deutsch, M. Bernasconi, S. Goedecker, D. Marx, M. Tuckerman, and M. Parrinello, CPMD, Version 3.3, Max-Planck-Institut für Festkörperforschung and IBM Zürich Research Laboratory, 1995-1999.
22. D. Marx and J. Hutter, in Modern Methods and Algorithms of Quantum Chemistry, edited by J. Grotendorst (John von Neumann Institute for Computing, Jülich, 2000).
23. D. A. Yarne, M. E. Tuckerman, and G. J. Martyna, J. Chem. Phys. 115, 3531 (2001).
24. www.unibas.ch/comphys/comphys/SOFTWARE
25. N. Saito and G. Beylkin, IEEE Trans. Signal Process. 41, 3584 (1993).