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A comparison of efficiency and accuracy of two-electron integrals calculation between two methods in multi-configuration time-dependent hartree fock frame

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Abstract

An approach to the evaluation of the two-electron repulsion integrals exactly in sine finite basis representation is proposed. The two-electron coulomb potential integrals are calculated respectively in sine finite basis representation by using two-fold Gaussian quadrature rules and in discrete variable representation by using the natural potential expansion of coulomb potential \(r_{12} \). The efficiency and accuracy of two methods to calculate the two-electron repulsion integrals are compared. Some demonstrative calculations indicate that both the two ways are effective methods to do two-electron integrals calculations in the multi-configuration time-dependent hartree fock (MCTDHF) frame. By using the method to calculate the two-electron integrals in sine FBR, the working equations of MCTDHF are propagated in imaginary time. The ground state energy of helium atom obtained in the imaginary propagation is close to the Full Configuration interaction energy calculated by Molpro.

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Acknowledgments

This work was supported by the NSF of China (NSFC) (Grant No. 10974198).

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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 & Keli Han

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

    Wenliang Li & Keli Han

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  1. Wenliang Li
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  2. Keli Han
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Correspondence to Wenliang Li.

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Li, W., Han, K. A comparison of efficiency and accuracy of two-electron integrals calculation between two methods in multi-configuration time-dependent hartree fock frame. J Math Chem 51, 1293–1299 (2013). https://doi.org/10.1007/s10910-013-0145-8

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  • DOI: https://doi.org/10.1007/s10910-013-0145-8

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