Journal
JOURNAL OF CHEMICAL PHYSICS
Volume 141, Issue 4, Pages -Publisher
AMER INST PHYSICS
DOI: 10.1063/1.4890651
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Funding
- Israel Science Foundation (ISF) [1020/10, 611/11]
- US-Israel Bi-National Science Foundation
- National Science Foundation (NSF) [CHE-1112500]
- Direct For Mathematical & Physical Scien [1112500] Funding Source: National Science Foundation
- Division Of Chemistry [1112500] Funding Source: National Science Foundation
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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. (C) 2014 AIP Publishing LLC.
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