Krypton dimer

krypton dimer

name krypton dimer
formula Kr2
CAS number 12596-40-6

Dielectric screening

Eigenvalues of the symmetrized irreducible polarizability for krypton dimer, Kr2, computed in WEST by iterative diagonalization.

krypton dimer

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Spectral function

The G0W0 HOMO spectral function of krypton dimer, Kr2, computed in WEST with full frequency integration.

krypton dimer

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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 13.42 [1]
WEST PBE PW PSP-FR FF-CD Full 13.27 [1]
WEST PBE0 PW PSP-SR FF-CD Full 13.68 [1]
WEST PBE0 PW PSP-FR FF-CD Full 13.53 [1]
EXP 13.77 [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.