Fabiano Corsetti, “Performance Analysis of Electronic Structure Codes on HPC Systems: A Case Study of SIESTA”, doi: 10.1371/journal.pone.0095390
The study made on a system consisting of water molecules have shown the parallelization efficiency for the SIESTA, which turns out to be comparable with the one of other codes in the market.
How much computing power do I need?
That basically depends on the system that you want to consider. An analysis of the performance of the parallelization of the SIESTA code has been made on a system consisting of water molecules. In the study the SIESTA code was run on six High-Performance Computers (HPC) with different architectures.
Although the performance of a code depends on the platform where the code is running, on the system considered in the simulation and on the accuracy of the calculation it is possible to estimate the optimal number of cores needed for systems with different number of electrons. For systems