Overlapped Embedded Fragment Stochastic Density Functional Theory for Covalently Bonded Materials

Ming Chen, Roi Baer, Daniel Neuhauser +1

The stochastic density functional theory (DFT) [Phys. Rev. Lett. 111, 106402 (2013)] is a valuable linear scaling approach to Kohn-Sham DFT that does not rely on the sparsity of th…