Non-monotonic recursive polynomial expansions for linear scaling calculation of the density matrix

Details Non-monotonic recursive polynomial expansions for linear scaling calculation of the density matrix Non-monotonic recursive polynomial expansions for linear scaling calculation of the density matrix

2010-12-31

arxiv.org/abs/1101.0265v1

J. Chem. Theory Comput., 2011, 7 (5), pp 1233-1236

Physics

Computational Physics

4 pages, 3 figures

Scientific paper

10.1021/ct2001705

As it stands, density matrix purification is a powerful tool for linear scaling electronic structure calculations. The convergence is rapid and depends only weakly on the band gap. However, as will be shown in this paper, there is room for improvements. The key is to allow for non-monotonicity in the recursive polynomial expansion. Based on this idea, new purification schemes are proposed that require only half the number of matrix-matrix multiplications compared to previous schemes. The speedup is essentially independent of the location of the chemical potential and increases with decreasing band gap.

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