JDFTx  1.7.0
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-absp1 : gamma-TFvW form by Acharya et al [$g = 1 - 1.412/N^{1/3}$]
  • gga-k-absp2 : gamma-TFvW form by Acharya et al [$g = 1 - 1.332/N^{1/3}$]
  • gga-k-absp3 : gamma-TFvW form by Acharya et al [$g = 1 - 1.513/N^{0.35}]$
  • gga-k-absp4 : gamma-TFvW form by Acharya et al [$g = l = 1/(1 + 1.332/N^{1/3})$]
  • gga-k-apbe : mu fixed from the semiclassical neutral atom
  • gga-k-apbeint : interpolated version of APBE
  • gga-k-baltin : TF-lambda-vW form by Baltin (l = 5/9)
  • gga-k-dk : DePristo and Kress
  • gga-k-ernzerhof : Ernzerhof
  • gga-k-exp4 : Intermediate form between PBE3 and PBE4
  • gga-k-fr-b88 : Fuentealba & Reyes (B88 version)
  • gga-k-fr-pw86 : Fuentealba & Reyes (PW86 version)
  • gga-k-gds08 : Combined analytical theory with Monte Carlo sampling
  • gga-k-ge2 : Second-order gradient expansion of the kinetic energy density
  • gga-k-ghds10 : As GDS08 but for an electron gas with spin
  • gga-k-ghds10r : Reparametrized GHDS10
  • 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 Gazquez and Robles
  • gga-k-lc94 : Lembarki & Chermette
  • gga-k-lgap : LGAP by Constantin et al
  • gga-k-lgap-ge : LGAP-GE by Constantin et al
  • gga-k-lieb : TF-lambda-vW form by Lieb (l = 0.185909191)
  • gga-k-lkt : Luo-Karasiev-Trickey GGA kinetic
  • gga-k-llp : Lee, Lee & Parr
  • gga-k-ludena : gamma-TFvW form by Ludena
  • gga-k-meyer : Meyer, Wang, and Young
  • gga-k-ol1 : Ou-Yang and Levy v.1
  • gga-k-ol2 : Ou-Yang and Levy v.2
  • gga-k-pbe2 : Three parameter PBE-like expansion
  • gga-k-pbe3 : Three parameter PBE-like expansion
  • gga-k-pbe4 : Four parameter PBE-like expansion
  • gga-k-pearson : Pearson 1992
  • gga-k-perdew : Perdew
  • gga-k-pg1 : PG1 (Pauli-Gaussian) functional by Constantin, Fabiano, and Della Sala
  • gga-k-rational-p: RATIONAL$^{p}$ by Lehtomaki and Lopez-Acevedo (by default $p=3/2$, $C_{2}=0.7687$)
  • gga-k-revapbe : revised APBE
  • gga-k-revapbeint: interpolated version of revAPBE
  • gga-k-tfvw : Thomas-Fermi plus von Weiszaecker correction
  • gga-k-tfvw-opt : empirically optimized gamma-TFvW form
  • gga-k-thakkar : Thakkar 1992
  • gga-k-tkvln : Trickey, Karasiev, and Vela
  • gga-k-tw1 : Tran and Wesolowski set 1 (Table II)
  • gga-k-tw2 : Tran and Wesolowski set 2 (Table II)
  • gga-k-tw3 : Tran and Wesolowski set 3 (Table II)
  • gga-k-tw4 : Tran and Wesolowski set 4 (Table II)
  • gga-k-vjks : Vitos, Johansson, Kollar, and Skriver
  • gga-k-vsk : Vitos, Skriver, and Kollar
  • gga-k-vt84f : VT84F by Karasiev et al
  • 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-lp96 : Liu-Parr kinetic
  • lda-k-tf : Thomas-Fermi kinetic energy
  • lda-k-zlp : Wigner including kinetic energy contribution
  • mgga-k-csk-loc1 : mGGAloc-rev functional by Cancio, Stewart, and Kuna (a=1)
  • mgga-k-csk-loc4 : mGGAloc-rev functional by Cancio, Stewart, and Kuna (a=4)
  • mgga-k-csk1 : mGGA-rev functional by Cancio, Stewart, and Kuna (a=1)
  • mgga-k-csk4 : mGGA-rev functional by Cancio, Stewart, and Kuna (a=4)
  • mgga-k-gea2 : Second-order gradient expansion
  • mgga-k-gea4 : Fourth-order gradient expansion
  • mgga-k-l04 : L0.4 by Laricchia et al
  • mgga-k-l06 : L0.6 by Laricchia et al
  • mgga-k-pc07 : Perdew and Constantin 2007
  • mgga-k-pc07-opt : Reoptimized PC07 by Mejia-Rodriguez and Trickey
  • mgga-k-pgsl025 : PGSL025 (Pauli-Gaussian) functional by Constantin, Fabiano, and Della Sala
  • mgga-k-rda : Reduced derivative approximation by Karasiev et al.

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 v␚1\ò lda-PZ

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