This article reviews a large-scale DFT calculation method, the multi-site support function (MSSF) method, in the CONQUEST code. MSSFs are linear combinations of the basis functions which belong to a group of atoms in a local region. The method can reduce the computational time while preserving accuracy.

The paper is published in J. Phys. Soc. Jpn.  91  091011  (2022).

This entry was posted on 2022/08/19.