Electron Correlation via Frozen Gaussian Dynamics

Details Electron Correlation via Frozen Gaussian Dynamics Electron Correlation via Frozen Gaussian Dynamics

2011-08-09

arxiv.org/abs/1108.2034v1

Physics

Chemical Physics

Scientific paper

We investigate the accuracy and efficiency of the semiclassical Frozen Gaussian method in describing electron dynamics in real time. Model systems of two soft-Coulomb-interacting electrons are used to study correlated dynamics under non-perturbative electric fields, as well as the excitation spectrum. The results show that a recently proposed method that combines exact-exchange with semiclassical correlation to propagate the one-body density-matrix holds promise for electron dynamics in many situations that either wavefunction or density-functional methods have difficulty describing. The results also however point out challenges in such a method that need to be addressed before it can become widely applicable.

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