Arsenic triiodide

arsenic triiodide

name arsenic triiodide
formula AsI3
CAS number 7784-45-4

Dielectric screening

Eigenvalues of the symmetrized irreducible polarizability for arsenic triiodide, AsI3, computed in WEST by iterative diagonalization.

arsenic triiodide

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Spectral function

The G0W0 HOMO spectral function of arsenic triiodide, AsI3, computed in WEST with full frequency integration.

arsenic triiodide

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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 8.99 [1]
WEST PBE PW PSP-FR FF-CD Full 8.72 [1]
WEST PBE0 PW PSP-SR FF-CD Full 9.39 [1]
WEST PBE0 PW PSP-FR FF-CD Full 9.11 [1]
EXP 9.00 [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.