An efficient algorithm for electronic-structure calculations

Details An efficient algorithm for electronic-structure calculations An efficient algorithm for electronic-structure calculations

2001-11-11

arxiv.org/abs/cond-mat/0111199v1

Physics

Condensed Matter

Materials Science

15 pages, 1 figure; J.Phys.Soc.Jpn. vol.71 (2002), to appear

Scientific paper

10.1143/JPSJ.71.197

We show how to adapt the quasi-Newton method to the electronic-structure
calculations using systematic basis sets. Our implementation requires less
iterations than the conjugate gradient method, while the computational cost per
iteration is much lower. The memory usage is also quite modest, thanks to the
efficient representation of the approximate Hessian.

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