Extended norm-conserving pseudopotentials

Journal Article · Tue Aug 15 04:00:00 EDT 1989 · Physical Review (Section) B: Condensed Matter; (USA)

DOI:https://doi.org/10.1103/PhysRevB.40.3652· OSTI ID:5555209

Shirley, E L ^[1]; Allan, D C ^[2]; Martin, R M ^[3]; Joannopoulos, J D ^[4]

---

1. Department of Physics and Materials Research Laboratory, University of Illinois, Urbana, Illinois 61801 (US)
2. Applied Processes Research, Corning Glass Works, Corning, New York 14831
3. Department of Physics and Materials Research Laboratory, University of Illinois, Urbana, Illinois 61801
4. Department of Physics, Massachusetts Institute of Technology, Cambridge, Massachusetts 02139

Atomic pseudopotentials simplify electronic calculations by eliminating atomic core levels and the potentials that bind them. Outside some core radius, norm-conserving pseudopotentials produce the same scattering properties (radial logarithmic derivatives of wave functions for angular momenta of interest) as full-atomic potentials to zeroth and first order in energy about valence-level eigenvalues. We extend the correctness of the radial logarithmic derivative one order further in energy and present analytic and numerical results showing that this extension improves higher-order energy derivatives as well. We also show how our change improves predictions of excited single-particle eigenvalues in a wide variety of atoms, as well as high-energy scattering properties, with effects visible in a band-structure calculation. Our potentials converge nearly as quickly in reciprocal space as the Vanderbilt (modified Hamann-Schl{umlt u}ter-Chiang) potentials from which they are derived, and are easily generated.

• DOE Contract Number: AC02-76ER01198
• OSTI ID: 5555209
• Journal Information: Physical Review (Section) B: Condensed Matter; (USA), Journal Name: Physical Review (Section) B: Condensed Matter; (USA) Vol. 40:6; ISSN PRBMD; ISSN 0163-1829
• Country of Publication: United States
• Language: English

Related Subjects

36 MATERIALS SCIENCE
360603* -- Materials-- Properties
BAND THEORY
CRYSTAL MODELS
DIFFERENTIAL EQUATIONS
DIRAC EQUATION
ELECTRONIC STRUCTURE
ELEMENTS
EQUATIONS
KLEIN-GORDON EQUATION
MATHEMATICAL MODELS
PARTIAL DIFFERENTIAL EQUATIONS
SEMIMETALS
SILICON
VALENCE
WAVE EQUATIONS