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...

詳細記述

書誌詳細
主要な著者: Ceriotti, M, Kühne, T, Parrinello, M
フォーマット: Journal article
言語:English
出版事項: 2008