WEST Data Collections / GW100 / Ozone (O3)

Compound | Ozone |
Formula | O3 |
CAS Number | 10028-15-6 |
Ground state input
Pseudopotential(s) | SG15[01] () |
Dielectric Screening
The dielectric matrix of Ozone (O3) is computed in WEST by iterative diagonalization, see Fig. 2 of Ref. [02].
The eigenvalues of the symmetrized irreducible polarizability for Ozone (O3) 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 Ozone (O3). The calculations were performed with the PBE exchange-correlation functional.
Spectral Function
The G0W0 spectral function of Ozone (O3) is computed in WEST with full frequency integration.
Results were obtained using the program wfreq.x
of the WEST package.
Fig. 2 - G0W0 HOMO spectral function of Ozone (O3). The calculations were performed with the PBE exchange-correlation functional.
Vertical Ionization Potential (VIP)
Vertical Electron Affinity (VEA)
Legend
- AE: All Electron
- AC: Analytic Continuation
- EXP: Experimental value, if marked in parentheses the ionization potential is not vertical
- FA: Fully Analytic
- FF-CD: Full Frequency integration w/ Contour Deformation
- FF-RA: Full Frequency integration along the Real Axis
- Full: Full solution of the quasiparticle (QP) eq.
- Linear: Solution of the linearized quasiparticle (QP) eq.
- LO: Localized Orbitals
- PSP: Pseudopotential
- PW: Plane Waves
- XC: Exchange and Correlation