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J Chem Phys. 2014 Jul 28;141(4):041102. doi: 10.1063/1.4890651.

Communication: Embedded fragment stochastic density functional theory.

Author information

1
Department of Chemistry, University of California at Los Angeles, Los Angeles, California 90095, USA.
2
Fritz Haber Center for Molecular Dynamics, Institute of Chemistry, The Hebrew University of Jerusalem, Jerusalem 91904, Israel.
3
School of Chemistry, The Sackler Faculty of Exact Sciences, Tel Aviv University, Tel Aviv 69978, Israel.

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.

PMID:
25084868
DOI:
10.1063/1.4890651
[Indexed for MEDLINE]
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