1. D. Marx and J. Hutter, Ab Initio Molecular Dynamics: Theory and Implementation, in: Modern Methods and Algorithms of Quantum Chemistry, pp. 301???449, Editor: J. Grotendorst, NIC, FZ J??lich (2000);
2. Electronic Version: www.theochem.ruhr-uni-bochum.de/go/cprev.html.
3. J. Hutter et al., see: www.cpmd.org.
4. E. Kaxiras, K.C. Pandey, Y. Bar-Yam, and J.D. Joannopoulos, Phys. Rev. Lett. 56, 2819 (1986); Phys. Rev. B 35, 9625 (1987); G.-X. Qian, R.M. Martin, and D.J. Chadi, Phys. Rev. B 38, 7649 (1988).
5. K. Reuter and M. Scheffler, Phys. Rev. B 65, 035406 (2001).