On preconditioning the self-consistent field iteration in real-space Density Functional Theory
On preconditioning the self-consistent field iteration in real-space Density Functional Theory
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Ithaca: Cornell University Library, arXiv.org
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English
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Ithaca: Cornell University Library, arXiv.org
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We present a real-space formulation for isotropic Fourier-space preconditioners used to accelerate the self-consistent field iteration in Density Functional Theory calculations. Specifically, after approximating the preconditioner in Fourier space using a rational function, we express its real-space application in terms of the solution of sparse He...
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Full title
On preconditioning the self-consistent field iteration in real-space Density Functional Theory
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TN_cdi_proquest_journals_2306371695
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https://devfeature-collection.sl.nsw.gov.au/record/TN_cdi_proquest_journals_2306371695
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E-ISSN
2331-8422
DOI
10.48550/arxiv.1910.07071
