WEST Data Collections / GW-SOC81 / Zirconium tetrachloride (ZrCl4)


System details
Compound Zirconium tetrachloride
Formula ZrCl4
CAS Number 10026-11-6



Ground state input
Cubic cell size 30 a.u.
PW cutoff (WFS) 40 Ry
Pseudopotential(s) SG15[01-03] ()

Dielectric Screening
Spectral Function
Vertical Ionization Potential



Dielectric Screening

The dielectric matrix of Zirconium tetrachloride (ZrCl4) is computed in WEST by iterative diagonalization, see Fig. 2 of Ref. [04]. The eigenvalues of the symmetrized irreducible polarizability for Zirconium tetrachloride (ZrCl4) are reported in Fig. 1. Results were obtained using the program wstat.x of the WEST package.

Fig. 1 - Eigenvalues of the symmetrized irreducible polarizability for Zirconium tetrachloride (ZrCl4). The calculations were performed with two exchange-correlation functionals: PBE and PBE0; pseudopotentials: Scalar Relativistic (SR), Fully Relativistic (FR).




Spectral Function

The G0W0 spectral function of Zirconium tetrachloride (ZrCl4) is computed in WEST with full frequency integration. Results were obtained using the program wfreq.x of the WEST package.

Fig. 2 - G0W0 spectral function of Zirconium tetrachloride (ZrCl4). The calculation was performed with the PBE exchange-correlation functional, and with Fully Relativistic (FR) pseudopotentials.




Vertical Ionization Potential (VIP)


Legend
  • EXP: Experimental value
  • FF-CD: Full Frequency integration w/ Contour Deformation
  • Full: Full solution of the quasiparticle (QP) eq.
  • PSP-FR: Pseudopotentials w/ Fully Relativistic effects
  • PSP-SR: Pseudopotentials w/ Scalar Relativistic effects
  • PW: Plane Waves
  • XC: Exchange and Correlation



References and notes

  • [01] M. Schlipf, and F. Gygi, Optimization algorithm for the generation of ONCV pseudopotentials, Comput. Phys. Comm. 196, 36 (2015).
  • [02] P. Scherpelz, M. Govoni, I. Hamada, and G. Galli, Implementation and Validation of Fully-Relativistic GW Calculations: Spin-Orbit Coupling in Molecules, Nanocrystals and Solids, J. Chem. Theory Comput. 12, 3523 (2016).
  • [03] The Pseudopotentials are SG15-based, see Ref. [02] for more details.
  • [04] M. Govoni, and G. Galli, Large Scale GW calculations, J. Chem. Theory Comput. 11, 2680 (2015).
  • [05] 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, http://webbook.nist.gov.