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First principles calculations using density matrix divide-and-conquer within the SIESTA methodology

The density matrix divide-and-conquer technique for the solution of Kohn–Sham density functional theory has been implemented within the framework of the SIESTA methodology. Implementation details are provided where the focus is on the scaling of the computation time and memory use, in both serial and parallel versions. We demonstrate the linear-scaling capabilities of the technique by providing ground state calculations of moderately large insulating, semiconducting and (near-) metallic systems. This linear-scaling technique has made it feasible to calculate the ground state properties of quantum systems consisting of tens of thousands of atoms with relatively modest computing resources. A comparison with the existing order-N functional minimization (Kim–Mauri–Galli) method is made between the insulating and semiconducting systems.