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Related Experiment Videos

Total energy evaluation in the Strutinsky shell correction method.

Baojing Zhou1, Yan Alexander Wang

  • 1Department of Chemistry, University of British Columbia, Vancouver BC V6T 1Z1, Canada.

The Journal of Chemical Physics
|August 21, 2007
PubMed
Summary
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This study refines the Strutinsky shell correction method (SCM) for total energy calculations. A new scheme improves accuracy by approximating the Kohn-Sham density, enabling advanced functionals and pseudopotentials in SCM.

Area of Science:

  • Computational Physics
  • Quantum Chemistry
  • Materials Science

Background:

  • The Strutinsky shell correction method (SCM) is crucial for calculating total energies in various physical systems.
  • Previous SCM formulations involve approximations for the exact Kohn-Sham (KS) density, limiting accuracy.
  • The Harris functional and Hohenberg-Kohn-Sham functional are related to SCM approximations.

Purpose of the Study:

  • To analyze and improve the total energy evaluation within the Strutinsky shell correction method (SCM).
  • To develop a novel scheme for approximating the exact Kohn-Sham (KS) density within SCM.
  • To enable the use of more sophisticated kinetic energy density functionals and nonlocal pseudopotentials in SCM.

Main Methods:

  • Analysis of the series expansion of total energy in SCM based on perturbation theory.

Related Experiment Videos

  • Identification of the first-order SCM result as the Harris functional.
  • Development of a new scheme to approximate the KS density using an auxiliary system and density mixing methods.

    • Main Results:

    • The second-order correction in SCM is identified as the second-order error of the Harris functional.
    • Approximating the KS density with the SCM output density leads to the Hohenberg-Kohn-Sham functional.
    • The new scheme successfully employs advanced functionals and pseudopotentials in SCM, demonstrated on Si and Ag.

    Conclusions:

    • The developed scheme offers a more accurate approach to total energy calculations using SCM.
    • This advancement allows for greater flexibility in choosing computational tools within SCM.
    • The method's efficiency is validated through atomistic calculations on silicon and silver systems.