화학공학소재연구정보센터
Journal of Chemical Physics, Vol.118, No.21, 9481-9484, 2003
Reduced scaling in electronic structure calculations using Cholesky decompositions
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-2) procedure. (C) 2003 American Institute of Physics.