Poisson equation in the Kohn-Sham Coulomb problem.
نویسندگان
چکیده
We apply the Poisson equation to the quantum mechanical Coulomb problem for many-particle systems. By introducing a suitable basis set, the two-electron Coulomb integrals become simple overlaps. This offers the possibility of very rapid linear-scaling treatment of the Coulomb contribution to Kohn-Sham theory.
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ورودعنوان ژورنال:
- Physical review letters
دوره 87 16 شماره
صفحات -
تاریخ انتشار 2001