WEST Data Collections / GW100 / Butane (C4H10)


System details
Compound Butane
Formula C4H10
CAS Number 106-97-8



Ground state input
Cubic cell size 25 Å
PW cutoff (WFS) 50 Ry
Pseudopotential(s) SG15[01] ()

Dielectric Screening
Spectral Function
Vertical Ionization Potential
Vertical Electron Affinity



Dielectric Screening

The dielectric matrix of Butane (C4H10) is computed in WEST by iterative diagonalization, see Fig. 2 of Ref. [02]. The eigenvalues of the symmetrized irreducible polarizability for Butane (C4H10) 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 Butane (C4H10). The calculations were performed with two exchange-correlation functionals: PBE and PBE0.




Spectral Function

The G0W0 spectral function of Butane (C4H10) 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 Butane (C4H10). The calculations were performed with two exchange-correlation functionals: PBE and PBE0.




Vertical Ionization Potential (VIP)


Legend
  • AE: All Electron
  • AC-POL: Analytic Continuation w/ 2 poles
  • AC-PAD: Analytic Continuation w/ 16 param. Padé
  • AO: Atomic Orbitals
  • CBS: Extrapolated to Complete Basis Set limit
  • 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.
  • GPP: Generalized Plasmon Pole
  • Linear: Solution of the linearized quasiparticle (QP) eq.
  • PSP: Pseudopotential
  • PW: Plane Waves
  • RI: Resolution of the Identity
  • XC: Exchange and Correlation



Vertical Electron Affinity (VEA)


Legend
  • AE: All Electron
  • AC-POL: Analytic Continuation w/ 2 poles
  • AC-PAD: Analytic Continuation w/ 16 param. Padé
  • AO: Atomic Orbitals
  • CBS: Extrapolated to Complete Basis Set limit
  • EXP: Experimental value
  • 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.
  • GPP: Generalized Plasmon Pole
  • Linear: Solution of the linearized quasiparticle (QP) eq.
  • PSP: Pseudopotential
  • PW: Plane Waves
  • RI: Resolution of the Identity
  • 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] M. Govoni et al., in preparation (2016).
  • [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.