Programmable repulsive potential for tight-binding from Chen-Möbius inversion theorem

Research output: Contribution to journalResearch articleContributedpeer-review

Contributors

  • Jian Gao Li - , Beijing Normal University (Author)
  • Jin Kun Tang - , Beijing Normal University (Author)
  • Hong Quan Song - , Zhoukou Normal University (Author)
  • Gotthard Seifert - , Chair of Theoretical Chemistry, TUD Dresden University of Technology (Author)
  • Dong Bo Zhang - , Beijing Normal University (Author)

Abstract

An accurate total energy calculation is essential in materials computation. To date, many tight-binding (TB) approaches based on parameterized hopping can produce electronic structures comparable to those obtained using first-principles calculations. However, TB approaches still have limited applicability for determining material properties derived from the total energy. That is, the predictive power of the TB total energy is impaired by an inaccurate evaluation of the repulsive energy. The complexity associated with the parametrization of TB repulsive potentials is the weak link in this evaluation. In this study, we propose a new method for obtaining the pairwise TB repulsive potential for crystalline materials by employing the Chen-Möbius inversion theorem. We show that the TB-based phonon dispersions, calculated using the resulting repulsive potential, compare well with those obtained by first-principles calculations for various systems, including covalent and ionic bulk materials and two-dimensional materials. The present approach only requires the first-principles total energy and TB electronic band energy as input and does not involve any parameters. This striking feature enables us to generate repulsive potentials programmatically.

Details

Original languageEnglish
Article number217011
JournalScience China: Physics, Mechanics and Astronomy
Volume67
Issue number1
Publication statusPublished - Jan 2024
Peer-reviewedYes

Keywords

ASJC Scopus subject areas

Keywords

  • first-principles calculation, phonon dispersion, repulsive potential, tight binding, total energy