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We present an eigenspectrum partitioning scheme without inversion for therecently described real-space electronic transport code, TRANSEC. The primaryadvantage of TRANSEC is its highly parallel algorithm, which enables studyingconductance in large systems. The present scheme adds a new source ofparallelization, significantly enhancing TRANSEC's parallel scalability,especially for systems with many electrons. In principle, partitioning couldenable super-linear parallel speedup, as we demonstrate in calculations withinTRANSEC. In practical cases, we report better than five-fold improvement in CPUtime and similar improvements in wall time, compared to previously-publishedlarge calculations. Importantly, the suggested scheme is relatively simple toimplement. It can be useful for general large Hermitian or weakly non-Hermitianeigenvalue problems, whenever relatively accurate inversion via direct oriterative linear solvers is impractical.

A partitioned shift-without-invert algorithm to improve parallel eigensolution efficiency in real-space electronic transport