Copper monofluoride

copper monofluoride

name copper monofluoride
formula CuF
CAS number 13478-41-6

Dielectric screening

Eigenvalues of the symmetrized irreducible polarizability for copper monofluoride, CuF, computed in WEST by iterative diagonalization.

copper monofluoride

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Spectral function

The G0W0 HOMO spectral function of copper monofluoride, CuF, computed in WEST with full frequency integration.

copper monofluoride

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Vertical ionization potential (G0W0)

software XC basis set core electrons self-energy QP eq. solver VIP [eV] ref.
WEST PBE PW PSP-SR FF-CD Full 10.23 [1]
WEST PBE PW PSP-FR FF-CD Full 10.17 [1]
WEST PBE0 PW PSP-SR FF-CD Full 10.03 [1]
WEST PBE0 PW PSP-FR FF-CD Full 9.99 [1]
EXP 10.90 [2]


  • EXP: Experimental value
  • FF-CD: Full frequency integration with contour deformation
  • Full: Full solution of the quasiparticle (QP) equation
  • PSP-FR: Pseudopotentials with fully relativistic effects
  • PSP-SR: Pseudopotentials with scalar relativistic effects
  • PW: Plane waves
  • XC: Exchange and correlation


  1. Implementation and Validation of Fully-Relativistic GW Calculations: Spin-Orbit Coupling in Molecules, Nanocrystals and Solids, P. Scherpelz, M. Govoni, I. Hamada, and G. Galli, J. Chem. Theory Comput. 12, 3523 (2016).
  2. P.J. Linstrom and W.G. Mallard, Eds., NIST Chemistry WebBook, NIST Standard Reference Database Number 69, National Institute of Standards and Technology, Gaithersburg MD, 20899.