화학공학소재연구정보센터
Journal of Physical Chemistry A, Vol.116, No.46, 11107-11110, 2012
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.