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• W2012380648 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." @default.
• W2012380648 created "2016-06-24" @default.
• W2012380648 creator A5028125806 @default.
• W2012380648 creator A5041503459 @default.
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• W2012380648 date "2014-07-23" @default.
• W2012380648 modified "2023-09-25" @default.
• W2012380648 title "Communication: Embedded fragment stochastic density functional theory" @default.
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• W2012380648 doi "https://doi.org/10.1063/1.4890651" @default.
• W2012380648 hasPubMedId "https://pubmed.ncbi.nlm.nih.gov/25084868" @default.
• W2012380648 hasPublicationYear "2014" @default.
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