WEST Data Collections / GW100 / Adenine (C5H5N5)


System details
Compound Adenine
Formula C5H5N5
CAS Number 73-24-5



Ground state input
Pseudopotential(s) SG15[01] ()

Dielectric Screening
Spectral Function
Vertical Ionization Potential
Vertical Electron Affinity



Dielectric Screening

The dielectric matrix of Adenine (C5H5N5) is computed in WEST by iterative diagonalization, see Fig. 2 of Ref. [02]. The eigenvalues of the symmetrized irreducible polarizability for Adenine (C5H5N5) 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 Adenine (C5H5N5). The calculations were performed with the PBE exchange-correlation functional.




Spectral Function

The G0W0 spectral function of Adenine (C5H5N5) 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 Adenine (C5H5N5). 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


References

  • [01] M. Schlipf, and F. Gygi, Optimization algorithm for the generation of ONCV pseudopotentials, Comput. Phys. Comm. 196, 36 (2015).
  • [02] M. Govoni, and G. Galli, Large Scale GW calculations, J. Chem. Theory Comput. 11, 2680 (2015).
  • [03] M.J. van Setten, F. Caruso, S. Sharifzadeh, X. Ren, M. Scheffler, F. Liu, J. Lischner, L. Lin, J.R. Deslippe, S.G. Louie, C. Yang, F. Weigend, J.B. Neaton, F. Evers, and P. Rinke, GW100: Benchmarking G0W0 for Molecular Systems, J. Chem. Theory Comput. 11, 5665 (2015).
  • [04] E. Maggio, P. Liu, M. J. van Setten, and G. Kresse, GW100: A Plane Wave Perspective for Small Molecules, J. Chem. Theory Comput. 13, 635 (2017).
  • [05] M. Govoni et al., submitted (2018).