An efficient algorithm for electronic-structure calculations

Abstract

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.

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