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#author("2023-12-07T16:16:02+09:00","default:StatE","StatE")
#author("2023-12-07T16:19:21+09:00","default:StatE","StatE")
* How to specify the exchange-correlation functional in Quantum-ESPRESSO [#j35ada82]
In Quantum-ESPRESSO (QE), the exchange-correlation (XC) functional used is determined based on that specified in pseudopotential files. However, if you want to use the functional other than that, then use the key word input_dft. In case you want to use Perdew-Burke-Ernzerhof (PBE) generalized gradient approximation (PBE) functional (in may cases, this is the default choice), use the variable input_dft as
 &SYSTEM
 ...
 input_dft = 'pbe'
 ...
 /
and in the case of PBEsol
and in the case of PBEsol (PBE for solids)
 input_dft = 'pbesol'

NOTE that traditionally, the exchange-correlation functional used in the generation of the pseudopotentials used and that used in molecular or solid calculations, and you should be careful when you use different XC functionals. See [[Callsen and Hamada>https://doi.org/10.1103/PhysRevB.91.195103]] for the the exchange-correlation functional for the pseudopotentials in vdW-DF calculations, [[Yao and Kanai>https://doi.org/10.1063/1.4984939]] for that in SCAN meta-GGA calculations, and [[Gygi>https://doi.org/10.1021/acs.jctc.2c01191]] for the validity of the use of the GGA pseudopotentials in SCAN meta-GGA calculations.

Below is an incomplete list of the XC functional available in QE.

** LDA [#offa94d5]

| input_dft | XC functional |
| pz  | Perdew-Zunger |
| vwn  | Vosko-Wilk-Nusair |
| hl  | Hedin-Lundqvist |
| gl  | Gunnarsson-Lundqvist |
| pw  | Perdew-Wang |


** GGA [#t4d243d5]

| input_dft |XC functional |
| bp     | Becke-Perdew |
| pw91   | Perdew-Wang '91 |
| blyp    | BLYP |
| pbe   | Perdew-Burke-Ernzerhof |
| revpbe  | Zhang-Yang |
| rpbe    | Hammer-Hansen-Norskov |
| pbesol  | PBEsol |
| wc      | Wu-Cohen |

** Hybrid [#f82e4836]

| input_dft | XC functional |
| pbe0 | PBE0 |
| b3lyp | B3LYP |
| hse | HSE06 |
| gaupbe | Gau-PBE |

** vdW-DF [#s1c9d8a1]

| input_dft | XC functional |
| vdw-df | vdW-DF1 |
| vdw-df-c09 | vdW-DF-C09 |
| vdw-df-obk8 | optB88-vdW |
| vdw-df-ob86 | optB86b-vdW |
| vdw-df-cx   | vdW-DF-CX   |
| vdw-df2 | vdW-DF2 |
| vdw-df2-c09 | vdW-DF2-C09 |
| vdw-df2-b86r | rev-vdW-DF2 (vdW-DF2-B86R) |
| vdw-df3-opt1 | vdW-DF3-opt1 |
| vdw-df3-opt2 | vdW-DF3-opt2 |
| vdw-df-C6   | vdW-DF-C6   |
| rvv10 | rVV10 |

** meta-GGA [#b73a1f07]

| input_dft | XC functional |
| tpss | TPSS |
| m06l | M06-L |
| scan | SCAN |
| r2scan | r2SCAN |

** Dispersion-corrected meta-GGA [#e9fd86eb]

| input_dft | XC functional |
| rvv10-scan | SCAN-rVV10 |

** Hybrid vdW-DF [#c33215fa]

| input_dft | XC functional |
| vdw-df-cx0   | vdW-DF-CX-0   |
| vdw-df2-br0 | vdW-DF2-B86R-0 |
| vdw-df-c090 | vdW-DF-C09-0 |
| vdw-df-ahcx | vdW-DF-AHCX |
| vdw-df2-ahbr | vdW-DF2-AHBR |


** Other(s) [#a338e4f7]

| input_dft | XC functional |
| BEEF | BEEF-vdW |
| beef-vdw | BEEF-vdW |