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One of the major computational bottlenecks in one-body reduced density matrix(1RDM) functional theory is the evaluation of approximate 1RDM functionals andtheir derivatives. The reason is that more advanced approximate functionals arealmost exclusively defined in the natural orbital basis, so a 4-indextransformation of the two-electron integrals appears to be unavoidable. I willshow that this is not the case and that so-called separable functionals can beevaluated much more efficiently, i.e. only at cubic cost in the basis size.Since most approximate functionals are actually separable, this new algorithmis an important development to make 1RDM functional theory calculationsfeasible for large electronic systems.

Avoiding the 4-index transformation in one-body reduced density matrix functional calculations for separable functionals