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• W2085355309 abstract "An implicit purification scheme is proposed for calculation of the temperature-dependent, grand canonical single-particle density matrix, given as a Fermi operator expansion in terms of the Hamiltonian. The computational complexity is shown to scale with the logarithm of the polynomial order of the expansion, or equivalently, with the logarithm of the inverse temperature. The system of linear equations that arise in each implicit purification iteration is solved efficiently by a conjugate gradient solver. The scheme is particularly useful in connection with linear scaling electronic structure theory based on sparse matrix algebra. The efficiency of the implicit temperature expansion technique is analyzed and compared to some explicit purification methods for the zero temperature density matrix." @default.
• W2085355309 created "2016-06-24" @default.
• W2085355309 creator A5081056746 @default.
• W2085355309 date "2003-12-30" @default.
• W2085355309 modified "2023-10-14" @default.
• W2085355309 title "Implicit purification for temperature-dependent density matrices" @default.
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• W2085355309 doi "https://doi.org/10.1103/physrevb.68.233104" @default.
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