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

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Abstract

A parallel quantum electrons wave packet computer code has been developed to study laser-atom interaction in the nonperturbative regime with attosecond resolution. The motion equations of the multi-configuration time-dependent hartree fock (MCTDHF) based on a sine discrete variable representation were solved by using an adaptive stepsize Runge-Kutta integrator of eight orders. Some efficient algorithms and strategies to accelerate the calculation velocity are introduced and discussed in details. Some illustrated imaginary time propagation and real time propagation have been respectively done in the paper. Single ionization probabilities calculated by using this one dimension MCTDHF model underestimate the accurate results calculated by solving time-dependent Schrodinger equation directly.

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Authors and Affiliations

  1. State key Laboratory of Molecular Reaction Dynamics, Dalian Institute of Chemical Physics, Chinese Academy of Science, Dalian, 116023, China

    Wenliang Li

  2. Xinjiang Institute of Engineering, Urumqi, Xinjiang, 830091, China

    Wenliang Li

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  1. Wenliang Li
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Correspondence to Wenliang Li.

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Li, W. Solving for the time-dependent multi-configuration hartree fock equations based on sine-discrete variable representation. J Math Chem 51, 1521–1531 (2013). https://doi.org/10.1007/s10910-013-0161-8

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  • DOI: https://doi.org/10.1007/s10910-013-0161-8

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