Literature DB >> 25084868

Communication: Embedded fragment stochastic density functional theory.

Daniel Neuhauser1, Roi Baer2, Eran Rabani3.   

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.

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Year:  2014        PMID: 25084868     DOI: 10.1063/1.4890651

Source DB:  PubMed          Journal:  J Chem Phys        ISSN: 0021-9606            Impact factor:   3.488


  2 in total

1.  Ab Initio Screening of Doped Mg(AlH4)2 Systems for Conversion-Type Lithium Storage.

Authors:  Zhao Qian; Hongni Zhang; Guanzhong Jiang; Yanwen Bai; Yingying Ren; Wenzheng Du; Rajeev Ahuja
Journal:  Materials (Basel)       Date:  2019-08-15       Impact factor: 3.623

2.  Forces from Stochastic Density Functional Theory under Nonorthogonal Atom-Centered Basis Sets.

Authors:  Ben Shpiro; Marcel David Fabian; Eran Rabani; Roi Baer
Journal:  J Chem Theory Comput       Date:  2022-01-31       Impact factor: 6.006

  2 in total

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