1995/05/05 by Alessio Filippetti, A. Filippetti, David Vanderbilt +6 · 1 citation
Chemistry · Materials Science · Mathematics · Physics and Astronomy · #Advanced Chemical Physics Studies #Atom (system on chip) #Chemistry #Computer science #Condensed matter physics #Machine Learning in Materials Science #Materials science #Mathematics #Molecule #Periodic table #Physics #Polarizability #Pseudopotential #Quantum mechanics #Statistics #Transferability #X-ray Diffraction in Crystallography #cond-mat.mtrl-sci #mtrl-th
paper · pdf · doi:10.1103/physrevb.52.11793
Revtex (preprint style, 33 pages) + 9 postscript figures A version in two-column article style with embedded figures is available at http://electron.rutgers.edu/~dhv/preprints/index.html#lr
arxiv created 1995/05/05 · openalex publication_date 1995/10/15 · arxiv updated 2009/11/30 · openalex created_date 2016/06/24 · openalex updated_date 2026/08/05
We propose a systematic method of analyzing pseudopotential transferability based on linear-response properties of the free atom, including self-consistent chemical hardness and polarizability. Our calculation of hardness extends the approach of Teter not only by including self-consistency, but also by generalizing to nondiagonal hardness matrices, thereby allowing us to test for transferability to nonspherically symmetric environments. We apply the method to study the transferability of norm-conserving pseudopotentials for a variety of elements in the Periodic Table. We find that the self-consistent corrections are frequently significant, and should not be neglected. We prove that the partial-core correction improves the pseudopotential hardness of alkaline metals considerably. We propose a quantity to represent the average hardness error and calculate this quantity for many representative elements as a function of pseudopotential cutoff radii. We find that the atomic polarizabilities are usually well reproduced by the norm-conserving pseudopotentials. Our results provide useful guidelines for making optimal choices in the pseudopotential generation procedure.