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An efficient and accurate decomposition of the Fermi operator

Ceriotti, Michele et al.
arXiv (All) · Papers
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materials-science
We present a method to compute the Fermi function of the Hamiltonian for a system of independent fermions, based on an exact decomposition of the grand-canonical potential. This scheme does not rely on the localization of the orbitals and is insensitive to ill-conditioned Hamiltonians. It lends itse
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