Instruct: Identify the main and secondary category of Arxiv papers based on the titles and abstracts
Query: Periodic Pulay method for robust and efficient convergence acceleration
  of self-consistent field iterations   Pulay's Direct Inversion in the Iterative Subspace (DIIS) method is one of
the most widely used mixing schemes for accelerating the self-consistent
solution of electronic structure problems. In this work, we propose a simple
generalization of DIIS in which Pulay extrapolation is performed at periodic
intervals rather than on every self-consistent field iteration, and linear
mixing is performed on all other iterations. We demonstrate through numerical
tests on a wide variety of materials systems in the framework of density
functional theory that the proposed generalization of Pulay's method
significantly improves its robustness and efficiency.

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The categories of this paper are: hep-th
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The categories of this paper are: plasm-ph
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The categories of this paper are: quant-ph
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The categories of this paper are: gr-qc
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The categories of this paper are: dg-ga
2
The categories of this paper are: math
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The categories of this paper are: solv-int
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The categories of this paper are: q-alg
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The categories of this paper are: mtrl-th
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The categories of this paper are: hep-ex
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The categories of this paper are: funct-an
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The categories of this paper are: atom-ph
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The categories of this paper are: adap-org
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The categories of this paper are: nlin
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The categories of this paper are: bayes-an
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The categories of this paper are: hep-lat