Improved Fermi operator expansion methods for fast electronic structure calculations

Wan Zhen Liang, Chandra Saravanan, Yihan Shao, Roi Baer, Alexis T. Bell, Martin Head-Gordon*

*Corresponding author for this work

Research output: Contribution to journalArticlepeer-review

84 Scopus citations


Several algorithms were considered to accelerate the Fermi operator expansion (FOE) method. Novel fast summation methods were used to evaluate a matrix polynomial or Chebyshev matrix polynomial with matrix multiplications totalling roughly twice the square root of the degree of polynomial. Following this, six different representations of the Fermi operators were compared to assess the smallest possible degree of polynomial expansion for a given target precision. Results were analyzed in detail.

Original languageAmerican English
Pages (from-to)4117-4125
Number of pages9
JournalJournal of Chemical Physics
Issue number8
StatePublished - 22 Aug 2003


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