A List of Available DFT Functionals¶
Based on our tests, following functionals are successully working in QUICK-24.03 serial, MPI, CUDA and MPI+CUDA versions. Note that here we are reporting LIBXC keywords that will be specified in QUICK input. Please use LIBXC functionals page for more information on each keyword..
1) LDA exchange functionals¶
1. LDA_X
2. LDA_X_2D
3. LDA_X_RAE
4. LDA_X_REL
2) LDA correlation funcationals¶
1. LDA_C_1D_LOOS
2. LDA_C_2D_AMGB
3. LDA_C_2D_PRM
4. LDA_C_BR78
5. LDA_C_CHACHIYO
6. LDA_C_GK72
7. LDA_C_GL
8. LDA_C_GOMBAS
9. LDA_C_HL
10. LDA_C_KARASIEV
11. LDA_C_MCWEENY
12. LDA_C_ML1
13. LDA_C_ML2
14. LDA_C_OB_PW
15. LDA_C_OB_PZ
16. LDA_C_OW
17. LDA_C_OW_LYP
18. LDA_C_PK09
19. LDA_C_PW
20. LDA_C_PW_MOD
21. LDA_C_PW_RPA
22. LDA_C_PZ
23. LDA_C_PZ_MOD
24. LDA_C_RC04
25. LDA_C_RPA
26. LDA_C_VBH
27. LDA_C_VWN
28. LDA_C_VWN_1
29. LDA_C_VWN_2
30. LDA_C_VWN_3
31. LDA_C_VWN_4
32. LDA_C_VWN_RPA
33. LDA_C_WIGNER
34. LDA_C_XALPHA
3) LDA exchange correlation functionals¶
1. LDA_XC_KSDT
2. LDA_XC_LP_A
3. LDA_XC_LP_B
4. LDA_XC_TETER93
5. LDA_XC_ZLP
4) GGA exchange functionals¶
1. GGA_X_2D_B86
2. GGA_X_2D_B86_MGC
3. GGA_X_2D_B88
4. GGA_X_2D_PBE
5. GGA_X_AIRY
6. GGA_X_AK13
7. GGA_X_APBE
8. GGA_X_B86
9. GGA_X_B86_R
10. GGA_X_B88
11. GGA_X_BCGP
12. GGA_X_BEEFVDW
13. GGA_X_BPCCAC
14. GGA_X_C09X
15. GGA_X_CAP
16. GGA_X_CHACHIYO
17. GGA_X_DK87_R1
18. GGA_X_DK87_R2
19. GGA_X_EB88
20. GGA_X_EV93
21. GGA_X_G96
22. GGA_X_HCTH_A
23. GGA_X_HTBS
24. GGA_X_LAG
25. GGA_X_LAMBDA_CH_N
26. GGA_X_LAMBDA_LO_N
27. GGA_X_LAMBDA_OC2_N
28. GGA_X_LG93
29. GGA_X_LV_RPW86
30. GGA_X_MB88
31. GGA_X_MPBE
32. GGA_X_MPW91
33. GGA_X_PBE
34. GGA_X_PBEFE
35. GGA_X_PBEINT
36. GGA_X_PBEK1_VDW
37. GGA_X_PBE_R
38. GGA_X_PBETRANS
39. GGA_X_PW86
40. GGA_X_PW91
41. GGA_X_Q2D
42. GGA_X_RGE2
43. GGA_X_RPBE
44. GGA_X_RPW86
45. GGA_X_SG4
46. GGA_X_VMT84_GE
48. GGA_X_VMT84_PBE
49. GGA_X_VMT_GE
50. GGA_X_VMT_PBE
51. GGA_X_WC
52. GGA_X_XPBE
5) GGA correlation functionals¶
1. GGA_C_AM05
2. GGA_C_APBE
3. GGA_C_BCGP
4. GGA_C_BMK
5. GGA_C_CS1
6. GGA_C_GAM
7. GGA_C_GAPC
8. GGA_C_GAPLOC
9. GGA_C_HCTH_A
10. GGA_C_HYB_TAU_HCTH
11. GGA_C_LYP
12. GGA_C_N12
13. GGA_C_N12_SX
14. GGA_C_OP_B88
15. GGA_C_OP_G96
16. GGA_C_OP_PBE
17. GGA_C_OP_XALPHA
18. GGA_C_P86
19. GGA_C_PBE
20. GGA_C_PBEFE
21. GGA_C_PBEINT
22. GGA_C_PBE_JRGX
23. GGA_C_PBELOC
24. GGA_C_PBE_MOL
25. GGA_C_PBE_SOL
26. GGA_C_PW91
27. GGA_C_Q2D
28. GGA_C_REGTPSS
29. GGA_C_REVTCA
30. GGA_C_RGE2
31. GGA_C_SCAN_E0
32. GGA_C_SG4
33. GGA_C_SOGGA11
34. GGA_C_SOGGA11_X
35. GGA_C_SPBE
36. GGA_C_TAU_HCTH
37. GGA_C_TCA
38. GGA_C_TM_LYP
39. GGA_C_TM_PBE
40. GGA_C_W94
41. GGA_C_WI
42. GGA_C_WI0
43. GGA_C_WL
44. GGA_C_XPBE
45. GGA_C_ZPBEINT
46. GGA_C_ZPBESOL
48. GGA_C_ZVPBEINT
49. GGA_C_ZVPBESOL
6) Hybrid-GGA functionals¶
1. HYB_GGA_XC_B1LYP
2. HYB_GGA_XC_B1PW91
3. HYB_GGA_XC_B1WC
4. HYB_GGA_XC_B3LYP
5. HYB_GGA_XC_B3P86
6. HYB_GGA_XC_B3PW91
7. HYB_GGA_XC_BHANDH
8. HYB_GGA_XC_MB3LYP_RC04
9. HYB_GGA_XC_MPW1K
10. HYB_GGA_XC_MPW1LYP
11. HYB_GGA_XC_MPW1PBE
12. HYB_GGA_XC_MPW1PW
13. HYB_GGA_XC_MPW3LYP
14. HYB_GGA_XC_MPW3PW
15. HYB_GGA_XC_MPWLYP1M
16. HYB_GGA_XC_PBEH
17. HYB_GGA_XC_PBE_MOL0
18. HYB_GGA_XC_PBE_SOL0
19. HYB_GGA_XC_REVB3LYP
20. HYB_GGA_XC_X3LYP
Last updated by Madu Manathunga on 03/03/2022.