Efficient low-order scaling method for large-scale electronic structure calculations with localized basis functions

摘要

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's function evaluated with a nested dissection approach for resultant sparse matrices. The computational effort of the method scales as O[N(log_2 N)~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) diago-nalization schemes in spite of the low-order scaling, and can be applicble to not only insulating but also metallic systems in a single framework. It is also demonstrated that the well separated data structure is 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.