Communication: Embedded fragment stochastic density functional theory

Daniel Neuhauser, Roi Baer, Eran Rabani

Research output: Contribution to journalArticlepeer-review

57 Scopus citations

Abstract

We develop a method in which the electronic densities of small fragments determined by Kohn-Sham density functional theory (DFT) are embedded using stochastic DFT to form the exact density of the full system. The new method preserves the scaling and the simplicity of the stochastic DFT but cures the slow convergence that occurs when weakly coupled subsystems are treated. It overcomes the spurious charge fluctuations that impair the applications of the original stochastic DFT approach. We demonstrate the new approach on a fullerene dimer and on clusters of water molecules and show that the density of states and the total energy can be accurately described with a relatively small number of stochastic orbitals.

Original languageAmerican English
Article number041102
JournalJournal of Chemical Physics
Volume141
Issue number4
DOIs
StatePublished - 28 Jul 2014

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