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Density fit and linear scaling techniquesA density fit procedure reduces the cost of the Coulomb potential evaluation. Because of the exponential spatial decay of the STO basis functions, ADF can easily exploit the fact that atoms that are far apart do not interact. This reduces the computational complexity from O(Natom3) to O(Natom) for the most time-consuming parts of the calculation, leading to dramatic savings. Links
ADF User Documentation: linear scaling Links
ADF-GUI: accuracy and efficiency | |