Abstract.
We present the implementation of a fast real-space algorithm for density functional calculations for atomic nanoclusters. The numerical method is based on a fourth-order operator splitting technique for the solution of the Kohn-Sham equation [1]. The convergence of the procedure is about one order of magnitude better than that of previously used second-order operator factorizations. The method has now been extended to deal with non-local pseudopotentials of the Kleinman-Bylander [2] type, permitting calculations for realistic systems, without significantly degrading the convergence rate. We demonstrate the convergence of the method for the examples C and C60 and present examples of structure calculations of Na and Mg clusters.
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References
W. Kohn, L.J. Sham, Phys. Rev. A 140, 1133 (1965)
L. Kleinman, D.M. Bylander, Phys. Rev. Lett. 48, 1425 (1982)
T.L. Beck, Rev. Mod. Phys. 72, 1041 (2000)
M. Aichinger, E. Krotscheck, Comput. Mat. Sci. 34, 188 (2005)
M. Suzuki, in Computer Simulation Studies in Condensed Matter Physics, edited by D.P. Landau, K.K. Mon, H.-B. Schüttler (Springer, Berlin, 1996), Vol. VIII, pp. 1–6
S.A. Chin, Phys. Lett. A 226, 344 (1997)
J.P. Perdew, Y. Wang, Phys. Rev. B 45, 13244 (1992)
N. Troullier, J.L. Martins, Phys. Rev. B 43, 1993 (1991)
M. Fuchs, M. Scheffler, Comp. Phys. Comm. 119, 67 (1999)
X. Gonze et al., Comput. Mater. Sci. 25, 478 (2002)
T. Ono, K. Hirose, Phys. Rev. Lett. 82, 5016 (1999)
E.R. Hernández, S. Janecek, M.S. Kaczmarski, E. Krotscheck, An evolution-operator method for Density Functional Theory, 2006, (submitted)
C. Fiolhas et al., Phys. Rev. B 51, 14001 (1995)
S. Kümmel, M. Brack, P.-G. Reinhard, Phys. Rev. B 58, R1774 (1998)
I. Moullet, J.L. Martins, F. Reuse, J. Buttet, Phys. Rev. Lett. 65, 476 (1990)
I.A. Solov'yov, A. V. Solov'yov, W. Greiner, Phys. Rev. A 65, 053203 (2002)
A. Lyalin, I.A. Solov'yov, A.V. Solov'yov, W. Greiner, Phys. Rev. A 67, 063203 (2003)
W.A. de Heer, Rev. Mod. Phys. 65, 611 (1993)
J. Akola, K. Rytkönen, M. Manninen, Eur. Phys. J. D 16, 21 (2000)
F. Reuse, S.N. Khanna, V. de Coulon, J. Buttet, Phys. Rev. B 41, 11743 (1990)
C. Bréchignac, P. Cahuzac, J. Leygnier, J. Weiner, J. Chem. Phys. 90, 1492 (1989)
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Krotscheck, E., Hernández, E., Janecek, S. et al. A new real-space algorithm for realistic density functional calculations. Eur. Phys. J. D 43, 173–176 (2007). https://doi.org/10.1140/epjd/e2007-00078-8
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DOI: https://doi.org/10.1140/epjd/e2007-00078-8