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- W2028754793 abstract "Second-order Møller–Plesset perturbation theory combined with the bi-orthogonal transcorrelated method (BiTC-MP2) was applied to some simple solids for the first time. Correlation energy retrieved with the Jastrow factor significantly changes the results of the BiTC-MP2 method from the traditional MP2 theory using the Hartree–Fock orbitals. Convergence of the BiTC-MP2 method is preferable to that for the HF-MP2 method because the electron correlation is partially retrieved already at the unperturbed BiTC level, which enables practical application of the BiTC-MP2 method to several solids with respect to computational cost." @default.
- W2028754793 created "2016-06-24" @default.
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- W2028754793 date "2015-02-01" @default.
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- W2028754793 title "Second-order Møller–Plesset perturbation theory for the transcorrelated Hamiltonian applied to solid-state calculations" @default.
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- W2028754793 doi "https://doi.org/10.1016/j.cplett.2015.01.009" @default.
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