Reduced scaling in electronic structure calculations using Cholesky decompositions
The Journal of Chemical Physics2003Vol. 118(21), pp. 9481–9484
Citations Over TimeTop 10% of 2003 papers
Abstract
We demonstrate that substantial computational savings are attainable in electronic structure calculations using a Cholesky decomposition of the two-electron integral matrix. In most cases, the computational effort involved calculating the Cholesky decomposition is less than the construction of one Fock matrix using a direct O(N2) procedure.
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