Reduced scaling in electronic structure calculations using Cholesky decompositions
Reduced scaling in electronic structure calculations using Cholesky decompositions is a scholarly work by Thomas Bondo Pedersen, Henrik Koch, and Alfredo M.J. Sánchez De Merás, published in 2003 in ''Journal of Chemical Physics''. The main subjects of the publication include mathematics, scaling, computer science, decomposition, electronic structure, applied mathematics, NMR spectroscopy, Minimum degree algorithm, Incomplete Cholesky factorization, computational chemistry, HFSS, computational science, Cholesky decomposition, quantum biology, matrix, and density functional theory. We demonstrate that substantial computational savings are attainable in electronic structure calculations using a Cholesky decomposition of the two-electron integral matrix.