Reich

These moments are related to many physical properties. The Thomas-Kulm-Reiche sum rule says that. S (0) equals the number of electrons in the molecule. Other sum rules [36] relate S(2),, S (1) and. S (-l) to ground state expectation values. The mean static dipole polarizability is md = e-S(-2)/m,.J Q Cauchy expansion... 

Deuflhard P, Hermans J, Leimkuhler B, Mark A E, Reich S and Skeel R D (ed) 1998 Computational Molecular Dynamics Challenges, Methods, Ideas vol 4 Lecture Notes in Computational Science and Engineering (Berlin Springer)... 

B.J. Leimkuhler, S. Reich, and R. D. Skeel. Integration methods for molecular dynamics. In Mathematical approaches to biomolecular structure and dynamics, Seiten 161-185, New York, 1996. Springer. 

Acknowledgements. We thank Sebastian Reich for helpful discussions. Research partly supported by the Deutsche Forschungsgemeinschaft under Grant De 448/5-2 and Grant De 293/2-1,... 

U. Ascher and S. Reich. The midpoint scheme and variants for Hamiltonian systems advantages and pitfalls. SIAM J. Sci. Comput., to appear. 

S. Reich. Preservation of adiabatic invariants under symplectic discretization. i4pp. Numer. Math., to appear, 1998. 

Leimkuhler, B. J., Reich, S., Skeel, R. D. Integration Methods for Molecular Dynamics. In IMA Volumes in Mathematics and its Applications. Eds. Mesirov, J., Schulten, K., Springer-Verlag, Berlin 82 (1995)... 

S. Reich, Symplectic integrators for systems of rigid bodies. Fields Institute Communications, 10, 181-191 (1996). 

S. Reich, Dynamical Systems, Numerical Integration, and Exponentially Small Estimates, Habilitationsthesis, Konrad Zuse Center, Free University, Berlin (1997). 

P. Nettesheim, and S. Reich Symplectic raultiple-time-stepping integrators for quantum-classical molecular dynamics. (1998) (this volume)... 

S. Reich. Backward error analysis for numerical integrators. SIAM J. Numer. Anal., to appear, 1999. 

Peter Deuflhard Jan Hermans Benedict Leimkuhler Alan E. Mark Sebastian Reich Robert D. Skeel... 

---