Solving for the time-dependent multi-configuration hartree fock equations based on sine-discrete variable representation

An approximate implementation of the multiconfiguration time-dependent Hartree-Fock method is proposed, in which the matrix of configuration-interaction coefficients is decomposed into a product of matrices of smaller dimension. The applicability of this method in which all the configurations are kept in the expansion of the wave function, while the configuration-interaction coefficients are approximately calculated, is discussed by showing the results on three model systems: a one-dimensional model of a beryllium atom, a one-dimensional model of a carbon atom, and a one-dimensional model of a chain of four hydrogen atoms. The time-dependent electronic dynamics induced by a few-cycle, long-wavelength laser pulse is found to be well described at a lower computational cost compared to the standard multiconfiguration time-dependent Hartree-Fock treatment. Drawbacks of the method are also discussed.

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Multi-configuration time dependent Hartree Fock method in three different representations

Li¹,

Zhang²,

Yao³

2013

Acta Phys. Sin.

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As a powerful tool to deal with multi-electron dynamics in strong laser field, multi-configuration time-dependent Hartree Fock (MCTDHF) method has attracted great attention. In this paper, the strategy of the implement of the MCTDHF theory is illustrated in the paper in detail. We develop three types of Fortran source soft packages based on three different bases to study correlated dynamics of atoms and molecules in strong laser field. The calculated soft-packages based on the theory are introduced in detail. The calculations are performed by using the soft-package. The prospect of the MCTDHF approach to simulating the multi-electron dynamics in strong laser field are also presented.

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Solving for the time-dependent multi-configuration hartree fock equations based on sine-discrete variable representation

Cited by 3 publications

References 27 publications

Multiconfiguration Methods for Time-Dependent Many-Electron Dynamics

Multiconfiguration Methods for Time-Dependent Many-Electron Dynamics

Decomposition of the configuration-interaction coefficients in the multiconfiguration time-dependent Hartree-Fock method

Multi-configuration time dependent Hartree Fock method in three different representations

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