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Communication: Embedded fragment stochastic density functional theory
5. T. Frauenheim, G. Seifert, M. Elstner, T. Niehaus, C. Kohler, M. Amkreutz, M. Sternberg, Z. Hajnal, A. Di Carlo, and S. Suhai, J. Phys.: Condens. Matter 14, 3015 (2002).
30.The calculations were performed within the local density approximation (LDA) and using the plane-waves basis with kinetic energy cutoff of 20Eh. Troullier-Martins norm-conserving pseudopotentials were employed for the electron-nuclear interactions32 and the Martyna-Tuckerman technique was used to treat long range interactions in the finite cluster systems.33 Self-consistency was achieved using Pulay's DIIS method.34
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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.
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