An efficient and accurate decomposition of the Fermi operator.

An efficient and accurate decomposition of the Fermi operator.

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 itsel...

Полное описание

Библиографические подробности
Главные авторы:	Ceriotti, M, Kühne, T, Parrinello, M
Формат:	Journal article
Язык:	English
Опубликовано:	2008

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