Gaussian and plane-wave mixed density fitting for periodic systems.
نویسندگان
چکیده
We introduce a mixed density fitting scheme that uses both a Gaussian and a plane-wave fitting basis to accurately evaluate electron repulsion integrals in crystalline systems. We use this scheme to enable efficient all-electron Gaussian based periodic density functional and Hartree-Fock calculations.
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ورودعنوان ژورنال:
- The Journal of chemical physics
دوره 147 16 شماره
صفحات -
تاریخ انتشار 2017