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Trace conserving purification for linear scaling [O(N)] methods: a first enhancement to CP2K
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Authors:
Mullin, Jonathan
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U.S. Army Research Laboratory
Year: 2014 Publisher: Aberdeen Proving Ground, MD : Army Research Laboratory,
Year: 2014 Publisher: Aberdeen Proving Ground, MD : Army Research Laboratory,
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Abstract
Keywords
Molecular orbitals. --- Density functionals. --- Nonmonotonic reasoning. --- Polynomials.
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