Gaussian basis implementation of the charge patching method

Abstract

© 2018 Elsevier Inc. We present the implementation of the density functional theory based charge patching method using the basis of Gaussian functions. The method is based on the assumption that the electronic charge density of a large system is the sum of contributions of individual atoms, so called charge density motifs, that are obtained from calculations of small prototype systems. In our implementation wave functions and electronic charge density are represented using the basis of Gaussian functions, while charge density motifs are represented using a real space grid. A constrained minimization procedure is used to obtain Gaussian basis representation of charge density from real space representation of motifs. The code based on this implementation exhibits superior performance in comparison to previous implementation of the charge patching method using the basis of plane waves. It enables calculations of electronic structure of systems with around 1000 atoms on a single CPU core with computational time of just several hours.