Symmetry Breaking and Self-Interaction Correction in the Chromium Atom and Dimer

ORAL

Abstract

Owing to its complex electronic structure and unusual sextuple bond, the chromium dimer has remained a challenging molecule to describe within density functional theory (DFT). In this talk, we present a new but apparently unphysical symmetry-broken solution for the dimer in self-interaction-corrected DFT that is stabler than the routinely reported antiferromagnetic ground state by more than 4 eV. The net moment on each chromium atom is close to zero and this is consistent with a sextuply-bonded molecule. A similar form of symmetry-breaking is observed for the chromium atom, and it is suggested that either complex localized orbitals and/or modifications to the self-interaction correction in many-electron regions might be needed to properly describe the Cr atom and dimer.

* This work was supported by the U.S. Department of Energy, under Award No. DE-SC0018331. MRP was supported as the Dr. C. Sharp Cook Endowed Chair of Physics and PNNL LDRD 226352005A. AK and RM acknowledge support from Temple Presidential Fellowships.

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Publication: Symmetry Breaking and Self-Interaction Correction in the Chromium Atom and Dimer (Manuscript #JCP23-AR-JPER2023-03627)

Presenters

  • Rohan Maniar

    Tulane University

Authors

  • Rohan Maniar

    Tulane University

  • Kushantha Withanage

    University of Texas El Paso

  • Chandra P Shahi

    Temple University, Tulane University

  • Aaron D Kaplan

    LBL, Materials Project, Lawrence Berkeley National Laboratory, Temple University, Lawrence Berkeley National Laboratory

  • John P. P Perdew

    Tulane University, Temple University, Tulane

  • Mark R Pederson

    Department of Physics, University of Texas at El Paso