Linear scaling density fitting.

نویسندگان

  • Alex Sodt
  • Joseph E Subotnik
  • Martin Head-Gordon
چکیده

Two modifications of the resolution of the identity (RI)/density fitting (DF) approximations are presented. First, we apply linear scaling and J-engine techniques to speed up traditional DF. Second, we develop an algorithm that produces local, accurate fits with effort that scales linearly with system size. The fits produced are continuous, differentiable, well-defined, and do not require preset fitting domains. This metric-independent technique for producing a priori local fits is shown to be accurate and robust even for large systems. Timings are presented for linear scaling RI/DF calculations on large one-, two-, and three-dimensional carbon systems.

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عنوان ژورنال:
  • The Journal of chemical physics

دوره 125 19  شماره 

صفحات  -

تاریخ انتشار 2006