A Bunch of Time Integrators for Quantum/Classical Molecular Dynamics
- Cite this paper as:
- Hochbruck M., Lubich C. (1999) A Bunch of Time Integrators for Quantum/Classical Molecular Dynamics. In: Deuflhard P., Hermans J., Leimkuhler B., Mark A.E., Reich S., Skeel R.D. (eds) Computational Molecular Dynamics: Challenges, Methods, Ideas. Lecture Notes in Computational Science and Engineering, vol 4. Springer, Berlin, Heidelberg
We present novel time integration schemes for Newtonian dynamics whose fastest oscillations are nearly harmonic, for constrained Newtonian dynamics including the Car-Parrinello equations of ab initio molecular dynamics, and for mixed quantum-classical molecular dynamics. The methods attain favorable properties by using matrix-function vector products which are computed via Lanczos’ method. This permits to take longer time steps than in standard integrators.
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