[CP2K-user] [CP2K:16509] Concerns of LRC-μBOP and wPBEh
Haibei Huang
haibeihuang1 at gmail.com
Thu Jan 27 08:38:55 UTC 2022
Dear All,
I was wondering if I was doing the right calculations using LRC-μBOP
(HYB_GGA_XC_LC_BOP), and LRC-ωPBEh (HYB_GGA_XC_LRC_WPBEH) functionals in
cp2k-8.2. Here are the &XC_FUNCTIONAL and &HF sections I used.
For LRC-μBOP:
&XC
&XC_FUNCTIONAL
&HYB_GGA_XC_LC_BOP
_OMEGA 0.47
&END HYB_GGA_XC_LC_BOP
&END XC_FUNCTIONAL
&HF
&SCREENING
EPS_SCHWARZ 1.0E-6
SCREEN_ON_INITIAL_P TRUE
&END SCREENING
&INTERACTION_POTENTIAL
POTENTIAL_TYPE LONGRANGE
OMEGA 0.47
&END INTERACTION_POTENTIAL
FRACTION 1.0
&END HF
&VDW_POTENTIAL
DISPERSION_FUNCTIONAL PAIR_POTENTIAL
&PAIR_POTENTIAL
TYPE DFTD3
CALCULATE_C9_TERM .TRUE.
REFERENCE_C9_TERM .TRUE.
LONG_RANGE_CORRECTION .TRUE.
VERBOSE_OUTPUT .FALSE.
REFERENCE_FUNCTIONAL BLYP
PARAMETER_FILE_NAME dftd3.dat
R_CUTOFF 9
EPS_CN 1.0E-6
&END PAIR_POTENTIAL
&END VDW_POTENTIAL
&END XC
Question:
Are the two OMEGA parameters (i.e. _OMEGA in &HYB_GGA_XC_LC_BOP and OMEGA
in &HF) independent with each other, or should be always the same as I set
here? I really want to tune these long range parameters according to some
references (e.g. doi.org/10.1021/jp5004243).
For LRC-ωPBEh where 20% HF is contained in short range:
&XC
&XC_FUNCTIONAL
&HYB_GGA_XC_LRC_WPBEH
_OMEGA 0.47
&END HYB_GGA_XC_LRC_WPBEH
&END XC_FUNCTIONAL
&HF
&SCREENING
EPS_SCHWARZ 1.0E-6
SCREEN_ON_INITIAL_P TRUE
&END SCREENING
&INTERACTION_POTENTIAL
POTENTIAL_TYPE MIX_CL_TRUNC
OMEGA 0.47
SCALE_COULOMB 0.0
SCALE_LONGRANGE 1.0
CUTOFF_RADIUS 9.4
&END INTERACTION_POTENTIAL
FRACTION 1.0
&END HF
Questions:
(1) Is such hybrid LRC functional available in the code?
(2) How can I implement the 20% HF exchange for the short range? It looks
to me only LONGRANGE HF is defined here.
(3) Are the two OMEGA parameters independent with each other in
&HYB_GGA_XC_LRC_WPBEH and &HF sections?
Thanks for advance!
Haibei
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