COUPLING-CONSTANT DEPENDENCE OF ATOMIZATION ENERGIES

@article{Ernzerhof1997COUPLINGCONSTANTDO,
  title={COUPLING-CONSTANT DEPENDENCE OF ATOMIZATION ENERGIES},
  author={Matthias Ernzerhof and John P. Perdew and Kieron Burke},
  journal={International Journal of Quantum Chemistry},
  year={1997},
  volume={64},
  pages={285-295}
}
The local spin-density LSD functional and Perdew)Wang 91 PW91 generalized gradient approximations to atomization energies of molecules are investigated. We discuss the coupling-constant dependence of the atomization energy and why exchange errors of the functionals are greater than exchange)correlation errors. This fact helps to justify hybrid schemes which mix some exact exchange with density functional approximations for exchange and correlation. It is shown that the biggest errors in the… 

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