Resolutions of the Coulomb operator. Part III. Reduced-rank Schrödinger equations.
نویسندگان
چکیده
We consider a modified Schrödinger equation wherein the electron-electron repulsion terms r(ij)(-1) are approximated by truncated one-particle resolutions. Numerical results for the He atom and H2 molecule at the Hartree-Fock, second-order Møller-Plesset, and configuration interaction levels show that the solutions of the resulting reduced-rank Schrödinger equations converge rapidly, and that even low-rank approximations can yield energies with chemical accuracy.
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ورودعنوان ژورنال:
- Physical chemistry chemical physics : PCCP
دوره 11 40 شماره
صفحات -
تاریخ انتشار 2009