Osmium tetroxide

osmium tetroxide

name osmium tetroxide
formula OsO4
CAS number 20816-12-0

Dielectric screening

Eigenvalues of the symmetrized irreducible polarizability for osmium tetroxide, OsO4, computed in WEST by iterative diagonalization.

osmium tetroxide

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Spectral function

The G0W0 HOMO spectral function of osmium tetroxide, OsO4, computed in WEST with full frequency integration.

osmium tetroxide

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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 11.74 [1]
WEST PBE PW PSP-FR FF-CD Full 11.74 [1]
WEST PBE0 PW PSP-SR FF-CD Full 12.41 [1]
WEST PBE0 PW PSP-FR FF-CD Full 12.41 [1]
EXP 12.35 [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.