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cond-mat.mtrl-sci2008★ 12 cited
A hybrid approach to Fermi operator expansion
Michele Ceriotti, Thomas D. Kühne, Michele Parrinello
In a recent paper we have suggested that the finite temperature density matrix can be computed efficiently by a combination of polynomial expansion and iterative inversion techniqu…
cond-mat.mtrl-sci2008★ 45 cited
An efficient and accurate decomposition of the Fermi operator
Michele Ceriotti, Thomas Kuehne, Michele Parrinello
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 sc…