Remarks on the validity of the fixed nuclei approximation in quantum electron dynamics.
In this paper we report quantum dynamical simulations that test the fixed nuclei approximation, which is usually invoked in ab initio correlated electron dynamics. We do so by employing a recently developed method, called multiconfiguration electron nuclear dynamics. Additionally, we discuss the influence of the multiconfiguration expansion length on the results.
Theoretische Chemie, TU München, Lichtenbergstrasse 4, 85747 Garching, Germany.
Inga S
IS
Ulusoy
Mathias
M
Nest