An efficient orbital transformation method for electronic structure calculations

Journal of Chemical Physics

Volumn 118, Issue 10, 2003, Pages 4365-4369

  VandeVondele, Joost ^a   Hutter, Jürg ^a  

^a UNIVERSITY OF ZURICH   (Switzerland)

Author keywords

[No Author keywords available]

Indexed keywords

ALGORITHMS; COMPUTER SIMULATION; CONVERGENCE OF NUMERICAL METHODS; EIGENVALUES AND EIGENFUNCTIONS; ELECTRON ENERGY LEVELS; IONS; ITERATIVE METHODS; MOLECULAR STRUCTURE; OPTIMIZATION; SOLVENTS; VECTORS; WATER;

ATOMIC ORBITAL; KOHN-SHAM MATRIX; MOLECULAR ORBITAL CALCULATION; ORBITAL TRANSFORMATION;

ELECTRONIC STRUCTURE;

EID: 0037426171     PISSN: 00219606     EISSN: None     Source Type: Journal    
DOI: 10.1063/1.1543154     Document Type: Article

References (17)

1. P. Pulay, J. Comput. Chem. 3, 556 (1982).
2. T. Van Voorhis and M. Head-Gordon, Mol. Phys. 100, 1713 (2002).
3. K. N. Kudin, G. E. Scuseria, and E. Cancés, J. Chem. Phys. 116, 8255 (2002).
4. S. Goedecker, Rev. Mod. Phys. 71, 1085 (1999).
5. P. E. Maslen, C. Ochsenfeld, C. A. White, M. S. Lee, and M. Head-Gordon, J. Phys. Chem. A 102, 2215 (1998).
6. http://cp2k.berlios.de/ can be publicly accessed and the latest version of the cp2k code can be downloaded anonymously.
7. A description of the GPL license can be found at http://www.gnu.org/licenses/gpl.html
8. G. Lippert, J. Hutter, and M. Parrinello, Mol. Phys. 92, 477 (1997).
9. T. Helgaker, P. Jørgensen, and J. Olsen, Molecular Electronic-structure Theory (Wiley, Chichester, 2000), and references therein.
10. J. Hutter, M. Parrinello, and S. Vogel, J. Chem. Phys. 101, 3862 (1994).
11. A. Edelman, T. A. Arias, and S. T. Smith, SIAM J. Matrix Anal. Appl. 20 303 (1998).
12. J. Nocedal, in The State of the Art in Numerical Analysis, edted by A. Watson and I. Duff (Oxford University Press, Oxford, 1997).
13. A. V. Knyazev, SIAM J. Sci. Comput. (USA) 23, 517 (2001).
14. C. K. Gan, P. D. Haynes, and M. C. Payne, Comput. Phys. Commun. 134, 33 (2001).
15. T. Ozaki, Phys. Rev. B 64, 195110 (2001).
16. PSPASES: Scalable parallel direct solver library for sparse symmetric positive definite linear systems, http://www-users.cs.umn.edu/mjosh/pspases/
17. G. L. Gervasio, P. Carloni, and M. Parrinello, Phys. Rev. Lett. 89, 108102 (2002).