Self-consistent meta-generalized gradient approximation within the projector-augmented-wave method

@inproceedings{Sun2011SelfconsistentMG,
  title={Self-consistent meta-generalized gradient approximation within the projector-augmented-wave method},
  author={Jianwei Sun and Martijn Marsman and G{\'a}bor I. Csonka and Adrienn Ruzsinszky and Pan Hao and Yoon Suk Kim and Georg Kresse and John P Perdew},
  year={2011}
}
The Tao-Perdew-Staroverov-Scuseria (TPSS) meta-generalized-gradient-approximation (MGGA) and its revised version, the revTPSS, are implemented self-consistently within the framework of the projectoraugmented-wave (PAW) method, using a plane wave basis set. Both TPSS and revTPSS yield accurate atomization energies for the molecules in the AE6 set, better than those of the standard Perdew-Burke-Ernzerhof (PBE) generalized-gradient-approximation. For lattice constants and bulk moduli of 20 diverse… CONTINUE READING

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