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arXiv · 1108.2034

Electron Correlation via Frozen Gaussian Dynamics

Peter Elliott·Neepa T. Maitra
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Abstract

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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Peter Elliott, Neepa T. Maitra. 2011-08-09. Electron Correlation via Frozen Gaussian Dynamics. https://doi.org/10.1063/1.3630134

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