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Explicitly correlated wave functions: summary and perspective

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Abstract

We summarize explicitly correlated electronic structure theory in perspective of future work in the field. Earlier stages of approaches with different Ansätze in physics and chemistry are described. We then discuss recent advances focusing on explicitly correlated wave functions using cusp conditions. Removal of Coulomb singularities in terms of the rational generator is brought out from the viewpoint of many-body perturbation theory. On the basis of decomposition schemes for many-electron integrals in R12 and F12 methods, we further discuss the possibility of increasing the accuracy of molecular numerical integration and massively parallel calculations of explicitly correlated methods.

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Acknowledgments

This work is partly supported by the Grant-in-Aids for Scientific Research (B) (No. 00270471) from the Japan Society for the Promotion of Science (JSPS), and the 25th Grant-in-Aid of Tokyo Ohka Foundation the promotion of Science and Technology.

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  1. Graduate School of System Informatics, Kobe University, Nada-ku, Kobe, 657-8501, Japan

    Seiichiro Ten-no

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Published as part of the special collection of articles celebrating the 50th anniversary of Theoretical Chemistry Accounts/Theoretica Chimica Acta.

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Ten-no, S. Explicitly correlated wave functions: summary and perspective. Theor Chem Acc 131, 1070 (2012). https://doi.org/10.1007/s00214-011-1070-1

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