2000/12/15 by J. R. Trail, D. M. Bird, David M. Bird · 27 citations
Materials Science · Mathematics · Physics and Astronomy · #Advanced Chemical Physics Studies #Artificial intelligence #Basis (linear algebra) #Computer science #Embedding #Geometry #Mathematics #Nonlinear Optical Materials Research #Optics #Photorefractive and Nonlinear Optics #Physics #Plane (geometry) #Plane wave #cond-mat.mtrl-sci
paper · pdf · doi:10.1103/physrevb.62.16402
published in Physical review. B, Condensed matter 62(24), 16402-16411 (American Physical Society) · 11 pages, 4 figures
openalex publication_date 2000/12/15 · arxiv created 2009/09/30 · arxiv updated 2015/05/14 · openalex created_date 2025/10/10 · openalex updated_date 2026/08/05
The constrained electron-density method of embedding a Kohn-Sham system in a substrate system [first described by P. Cortona, Phys. Rev. B 44, 8454 (1991) and T.A. Wesolowski and A. Warshel, J. Phys. Chem. 97, 8050 (1993)] is applied with a plane-wave basis and both local and nonlocal pseudopotentials. This method divides the electron density of the system into substrate and embedded electron densities, the sum of which is the electron density of the system of interest. Coupling between the substrate and embedded systems is achieved via approximate kinetic-energy functionals. Bulk aluminum is examined as a test case for which there is a strong interaction between the substrate and embedded systems. A number of approximations to the kinetic-energy functional, both semilocal and nonlocal, are investigated. It is found that Kohn-Sham results can be well reproduced using a nonlocal kinetic-energy functional, with the total energy accurate to better than 0.1 eV per atom and good agreement between the electron densities.