Work

Communication: Embedded fragment stochastic density functional theory

Year: 2014

Type: article

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.

Source: The Journal of Chemical Physics

DOI: 10.1063/1.4890651

Authors: Daniel Neuhauser, Roi Baer, Eran Rabani

Institutions: University of California, Los Angeles, Hebrew University of Jerusalem, Tel Aviv University

Language: English

Topic: Advanced Chemical Physics Studies

Subfield: Atomic and Molecular Physics, and Optics

Field: Physics and Astronomy

Domain: Physical Sciences

Open Access status: bronze

Funder: National Science Foundation

Award: Large Scale Nanopolaritonics