Ab initio complex band structure of conjugated polymers: effects of hydrid density functional theory and gw schemes

HIGHLIGHTS

• who: . et al. from the Centro, CNR-Istituto Nanoscienze, Modena, Italy have published the research work: Ab initio complex band structure of conjugated polymers: Effects of hydrid density functional theory and GW schemes, in the Journal: (JOURNAL)
• what: The authors study the effects of hybrid exchangecorrelation functionals24 and the GW21,22 approximation on the calculation of β-decay factors, according to a scheme based on the CBS formalism.8 A detailed comparison with local and semilocal functionals is also provided. Within this approach, the authors need to evaluate the CBS in the limit of an infinitely . . .
  

   

  

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