A divide-and-conquer linear scaling three-dimensional fragment method for large scale electronic structure calculations
نویسندگان
چکیده
We present a new linear scaling ab initio total energy electronic structure calculation method based on a divide-and-conquer strategy. This method is simple to implement, easy to parallelize, and produces accurate results when compared with direct ab initio methods. The new method has been tested on nanosystems with up to 15 000 atoms using up to 8000 processors. (Some figures in this article are in colour only in the electronic version)
منابع مشابه
The linearly scaling 3D fragment method for large scale electronic structure calculations
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