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Density Fitting

Density fitting is an approximation method used to accelerate the computation of electron repulsion integrals in quantum chemistry. By introducing an auxiliary basis set, it reduces four-center integrals to combinations of three-center and two-center integrals.

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Nov 2

In traditional DFT, the electron-electron repulsion term involves four-center integrals, and naive computation grows as the fourth power of the number of basis functions, while using the density fitting approximation only reduces it to the third power.

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In traditional DFT, the electron-electron repulsion term involves four-center integrals, and naive computation grows as the fourth power of the number of basis functions, while using the density fitting approximation only reduces it to the third power.

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