A divide-and-conquer linear scaling three-dimensional fragment method for large scale electronic structure calculations

摘要

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.