Efficient Multi-Domain Schemes for Large Quantum Systems’ Calculations

Abstract

We demonstrate a parallel and efficient mutli-domain scheme for Density Functional Theory (DFT) calculations of large molecular systems. The system is divided into sub-domains and the electrostatic potential produced by the charge density of each subdomain is calculated in a parallel manner. We show that our scheme leads to a linear scaling (instead of cubic) for the calculation time while keeping the same accuracy. This is demonstrated for a couple of systems with two molecules.