JDFTx  1.2.1
fluid-ex-corr

Syntax: 

fluid-ex-corr <kinetic> [<exchange-correlation>]

Description:

Kinetic energy functional for fluid convolution coupling where <kinetic> is one of:

  • gga-PW91k: Perdew-Wang GGA kinetic energy parameterized by Lembarki and Chermette
  • gga-vW : von Weisacker correction to LDA kinetic energy
  • lda-TF : Thomas-Fermi LDA kinetic energy
  • gga-k-absr1 : gamma-TFvW form by Acharya et al [g = 1 - 1.412/N^(1/3)]
  • gga-k-absr2 : gamma-TFvW form by Acharya et al [g = 1 - 1.332/N^(1/3)]
  • gga-k-apbe : mu fixed from the semiclassical neutral atom
  • gga-k-baltin : TF-lambda-vW form by Baltin (l = 5/9)
  • gga-k-dk : DePristo and Kress
  • gga-k-ernzerhof: Ernzerhof
  • gga-k-fr-b88 : Fuentealba & Reyes (B88 version)
  • gga-k-fr-pw86 : Fuentealba & Reyes (PW86 version)
  • gga-k-ge2 : Second-order gradient expansion of the kinetic energy density
  • gga-k-golden : TF-lambda-vW form by Golden (l = 13/45)
  • gga-k-gp85 : gamma-TFvW form by Ghosh and Parr
  • gga-k-gr : gamma-TFvW form by Gázquez and Robles
  • gga-k-lc94 : Lembarki & Chermette
  • gga-k-lieb : TF-lambda-vW form by Lieb (l = 0.185909191)
  • gga-k-llp : Becke 88
  • gga-k-ludena : gamma-TFvW form by Ludeña
  • gga-k-ol1 : Ou-Yang and Levy v.1
  • gga-k-ol2 : Ou-Yang and Levy v.2
  • gga-k-pearson : Pearson 1992
  • gga-k-perdew : Perdew
  • gga-k-thakkar : Thakkar 1992
  • gga-k-tw1 : Tran and Wesolowski set 1 (Table II)
  • gga-k-tw2 : Tran and Wesolowski set 1 (Table II)
  • gga-k-tw3 : Tran and Wesolowski set 1 (Table II)
  • gga-k-tw4 : Tran and Wesolowski set 1 (Table II)
  • gga-k-vjks : Vitos, Johansson, Kollar, and Skriver
  • gga-k-vsk : Vitos, Skriver, and Kollar
  • gga-k-vw : von Weiszaecker correction to Thomas-Fermi
  • gga-k-yt65 : TF-lambda-vW form by Yonei and Tomishima (l = 1/5)
  • lda-k-lp : Lee and Parr Gaussian ansatz for the kinetic energy
  • lda-k-tf : Thomas-Fermi kinetic energy.

The available options for <exchange-correlation> are identical to elec-ex-corr and defaults to lda-pz.

Properties:

Requires:     elec-ex-corr

Forbids:     (None)

Allow multiple:    no

Default: 

fluid-ex-corr (null) lda-PZ

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