Ab initio Electron Dynamics with the Multi-Configuration Time-Dependent Hartree-Fock Method

Mathias Nest, Tillmann Klamroth,  and Peter Saalfrank


This paper gives an overview of the theory and some selected applications of the Multi-Configuration Time-Dependent Hartree-Fock (MCTDHF) method. This method can be seen as an explicitly time-dependent version of the Complete Active Space Self-Consistent Field (CASSCF) method of standard quantum chemistry. Strengths and shortcomings are discussed, and some comparisons with other methods of correlated electron dynamics are given.

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Founded in 1887, the Zeitschrift für Physikalische Chemie covers the main developments in physical chemistry, placing with an emphasis on experimental research. It represents a combination ofdiscusses reaction kinetics and spectroscopy, surface research and electrochemistry, thermodynamics and the structure analysis of matter in its various conditions, among other topics.