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An efficient algorithm for electronic-structure calculations

Eiji Tsuchida
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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.

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Eiji Tsuchida. 2001-11-11. An efficient algorithm for electronic-structure calculations. https://doi.org/10.1143/jpsj.71.197

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