Numerically exact O($N^{7/3}$) method for large-scale electronic structure calculations

Abstract: An efficient low-order scaling method is presented for large-scale electronic structure calculations based on the density functional theory using localized basis functions, which directly computes selected elements of the density matrix by a contour integration of the Green function evaluated with a nested dissection approach for resultant sparse matrices. The computational effort of the method scales as O($N(\log_2N)^2$), O($N^{2}$), and O($N^{7/3}$) for one, two, and three dimensional systems, respectively, where $N$ is the number of basis functions. Unlike O($N$) methods developed so far the approach is a numerically exact alternative to conventional O($N^{3}$) diagonalization schemes in spite of the low-order scaling, and can be applicable to not only insulating but also metallic systems in a single framework. It is also demonstrated that the nested algorithm and the well separated data structure are suitable for the massively parallel computation, which enables us to extend the applicability of density functional calculations for large-scale systems together with the low-order scaling.