2004/06/16 by Lorenzo Zecca, Paola Gori‐Giorgi, Paola Gori-Giorgi +2 · 31 citations
Chemical Engineering · Engineering · Mathematics · Physics and Astronomy · #Advanced Chemical Physics Studies #Catalysis and Oxidation Reactions #Computational physics #Cutoff #Density functional theory #Diffusion Monte Carlo #Electron #Electron density #Energy (signal processing) #Fermi gas #Hybrid Monte Carlo #Markov chain Monte Carlo #Materials science #Mathematics #Molecular Junctions and Nanostructures #Monte Carlo method #Physics #Quantum mechanics #Range (aeronautics) #Statistical physics #Statistics #cond-mat.mtrl-sci
paper · pdf · doi:10.1103/physrevb.70.205127
published in Physical Review B 70(20) (American Physical Society) · 7 pages, 3 figures
arxiv created 2004/06/16 · openalex publication_date 2004/11/24 · arxiv updated 2009/12/01 · openalex created_date 2025/10/10 · openalex updated_date 2026/08/05
Motivated by recent suggestions---to split the electron-electron interaction into a short-range part, to be treated within the density functional theory, and a long-range part, to be handled by other techniques---we compute, with a diffusion Monte Carlo method, the ground-state energy of a uniform electron gas with a modified, short-range-only electron-electron interaction erfc(\ensuremathμr)∕r, for different values of the cutoff parameter \ensuremathμ and of the electron density. After deriving some exact limits, we propose an analytic representation of the correlation energy which accurately fits our Monte Carlo data and also includes, by construction, these exact limits, thus providing a reliable ``short-range local-density functional.''