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Gygi, Europhys. Lett. 1992, 19, 617. G. Lippert, J. Hutter, M. Parrinello, Phys. Rev. 1997, 92, 477. G. Lippert, J. Hutter, M. Parrinello, Theor. Chem. Acc. 1999, 103, 124. M. Krack, M. Parrinello, Chem. Phys. Phys. Chem. 2000, 2, 2105. 7 References 79 N. D. Mermin, Phys. Rev. 1965, 137, A1441. org) 80b M. C. Payne, M. P. Teter, D. C. Allan, T. A. Arias, J. D. Joannopulos, Rev. Mod. Phys. 1992, 64, 1945. 81 J. Hutter, A. Alavi, T. Deutsch, M. Bernasconi, S. Goedecker, D. Marx, M. Tuckerman, M. Parrinello, Parrinello, MPI für Festkörperforschung and IBM Zurich Research Laboratory.

7 References 1 P. Hohenberg, W. Kohn, Phys. 2 3 4 5 Rev. B 1964, 136, 864–871. W. Kohn, L. J. Sham, Phys. Rev. A 1965, 140, 1133–1138. W. Kohn, P. Vashista, in: Theory of the Inhomogeneous Electron Gas, N. H. March, S. Lundqvist (eds), Plenum, New York, 1983. R. G. Parr, W. Yang, DensityFunctional Theory of Atoms and Molecules, Oxford University Press, New York, 1989. R. M. Dreizler, E. K. U. Gross, Density-Functional Theory, Springer, Berlin, 1990. 6 W. Kohn, Rev. Mod. Phys. 1999, 71, 1253–1266.

Kohn, L. J. Sham, Phys. Rev. A 1965, 140, 1133–1138. W. Kohn, P. Vashista, in: Theory of the Inhomogeneous Electron Gas, N. H. March, S. Lundqvist (eds), Plenum, New York, 1983. R. G. Parr, W. Yang, DensityFunctional Theory of Atoms and Molecules, Oxford University Press, New York, 1989. R. M. Dreizler, E. K. U. Gross, Density-Functional Theory, Springer, Berlin, 1990. 6 W. Kohn, Rev. Mod. Phys. 1999, 71, 1253–1266. 7 J. K. Labanowski J. Andzelm, Density Functional Methods in Chemistry, Springer, Heidelberg, 1991.

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