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Linear Scaling DFT Calculations with Numerical Atomic Orbitals

  • P. Ordejón (a1), E. Artacho (a2), R. Cachau (a3), J. Gale (a4), A. García (a5), J. Junquera (a6), J. Kohanoff (a6), M. Machado (a7), D. Sanchez-Portal (a7), J. M. Soler (a2) and R. Weht (a8)...


We have recently developed a method to perform Density Functional Theory calculations in systems with a very large number of atoms, which is based on the use of numerical atomic orbitals as basis sets. The method incorporates Order-N techniques both in the calculation of the Kohn-Sham hamiltonian matrix elements and in the solution of the wave functions, which make the CPU time and memory to scale linearly with the number of atoms, allowing calculations in very large system. In this work, we present results on several test systems to show that the approach and the basis sets used with our method are able to provide an accuracy similar to that of other standard DFT techniques.



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1. Hohenberg, P. and Kohn, W., Phys. Rev. 135, 846 (1964)
2. Kohn, W. and Sham, L., Phys. Rev. 140, 1133 (1965)
3. Ordejón, P., Comp. Mater. Sci. 12, 157 (1998)
4. Goedecker, S., Rev. Mod. Phys. 71, 1085 (1999)
5. Kohn, W., Phys. Rev. Lett. 76, 3168 (1996)
6. Ordejón, P., Artacho, E. and Soler, J. M., Phys. Rev. B 53, R10441 (1996)
7. Sánchez-Portal, D., Ordejón, P., Artacho, E. and Soler, J. M., Int. J. Quantum Chem. 65, 453 (1997)
8. Artacho, E., Sánchez-Portal, D., Ordejón, P., García, A. and Soler, J. M., phys. stat. sol. (b) 215, 809 (1999)
9. Junquera, J., Paz, O., Sanchez-Portal, D., and Artacho, E., submitted to Phys. Rev. B., preprint available at e-print cond-mat/0104170
10. Ordejón, P., phys. stat. sol. (b) 217, 335 (2000)
11. Kleinman, L. and Bylander, D. M., Phys. Rev. Lett. 48, 1425 (1982)
12. Louie, S. G., Froyen, S. and Cohen, M. L., Phys. Rev. B 26, 1738 (1982)
13. Sankey, O. and Niklewski, D., Phys. Rev. B 40, 3979 (1989)
14. King-Smith, R. D., and Vanderbilt, D., Phys. Rev. B 49, 5828 (1994)
15. Cohen, R. and Krakauer, H., Ferroelectrics 136, 65 (1992)
16. Perdew, J. and Zunger, A., Phys. Rev. B 23, 5048 (1981).
17. Troullier, N. and Martins, J. L., Phys. Rev. B 43, 1993 (1991)
18. Cohen, R. E., and Krakauer, H., Phys. Rev. B. 42, 6416 (1990).
19. Singh, D. J., Planewaves, Pseudopotentials, and the LAPW Method, (Kluwer Academic, Boston, 1994)
20. Blaha, P., Schwarz, K., and Luitz, J., WIEN97, Vienna University of Technology, 1997. Improved and updated version of the original copyrighted WIEN code, published by Blaha, P., Schwarz, K., Sorantin, P., and Trickey, S. B., Comput. Phys. Commun. 59, 399 (1990).
21. Harada, J., Pedersen, T. and Barnea, Z., Acta. Cryst. A 26, 336 (1970)
22. Ghosez, Ph., Thesis, PhD; Ghosez, Ph., Cockayne, E., Waghmare, U. V. and Rabe, K. M., Phys. Rev. B 60, 836 (1999)
23. King-Smith, R. D., and Vanderbilt, D., Phys. Rev. B 47, 1651 (1993); R. Resta, Rev. Mod. Phys. 66, 899 (1994)
24. Sanchez-Portal, D., Souza, I., and Martin, R. M., in Fundamental Physics of Ferroelectrics 2000: Aspen Center for Physics Winter Workshop, edited by Cohen, R.E. (AIP, Melville, New York, 2000), pp. 111120
25. Ghosez, Ph., Gonze, X., Lambin, Ph. and Michenaud, J.-P., Phys. Rev. B 51, 6765 (1995)
26. Zhong, Z., King-Smith, R. D. and Vanderbilt, D., Phys. Rev. Lett 72, 3618 (1994)
27. Becke, A. D., J. Chem. Phys. 98, 5648 (1994).
28. AM1, PM3 reference
29. Perdew, J. P., Burke, K. and Ernzerhof, M., Phys. Rev. Lett 77, 3867 (1996)
30. Silva, A. M., Lee, A. Y., Gulnik, S. V., Majer, P., Collins, J., Bhat, T. N., Collins, P. J., R.E.Cachau, Leuker, K. E., Gluzman, I. Y., Francis, S. E., Oksman, A., Goldberg, D. E. and Erickson, J.W., Proc. Nat. Acad. Sciences USA 93, 10034 (1996)
31. Cachau, R.E., Journal of Molecular Biology 255(2), 343 (1996)
32. Machado, M., Ordejón, P., Sánchez-Portal, D., Artacho, E. and Soler, J. M., e-print physics/9908022.
33. Sponer, J., Leszczynski, J. and Hobza, P., J. Phys. Chem. 100, 1965 (1996)
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