.. include:: quick_docs_common.rst A List of Available DFT Functionals ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^ Based on our tests, following functionals are successully working in |QUICK_VERSION| 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 *************************** .. code-block:: none 1. LDA_X 2. LDA_X_2D 3. LDA_X_RAE 4. LDA_X_REL 2) LDA correlation funcationals ******************************* .. code-block:: none 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 *************************************** .. code-block:: none 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 *************************** .. code-block:: none 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 ****************************** .. code-block:: none 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 ************************* .. code-block:: none 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.*