Embedded fragment stochastic density functional theory

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.

4 pages, 2 figures

References in corpus (7)

• The SIESTA method for ab initio order-N materials simulation
• Efficient index handling of multidimensional periodic boundary conditions
• Phonons and related properties of extended systems from density-functional perturbation theory
• Partition Density Functional Theory
• Self-averaging stochastic Kohn-Sham density functional theory
• Using ONETEP for accurate and efficient O(N) density functional calculations
• Molecular Biology at the Quantum Level: Can Modern Density Functional Theory Forge the Path?

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