Reduced scaling in electronic structure calculations using Cholesky decompositions
نویسندگان
چکیده
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(N) procedure. © 2003 American Institute of Physics. @DOI: 10.1063/1.1578621#
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