[CP2K-user] [CP2K:21269] TDDFT periodic with Hybrid functional

oandr...@gmail.com oandresg15 at gmail.com
Fri Mar 7 09:57:21 UTC 2025
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Dear. Prof Jutter, 

Thank you for your email , 
If I may , I did a calculation without the description of XC in the 
PROPERTIES section in a system that is a singlet and I compared with the 
RKS and UKS solutions , 
However I have some differences in the first excitations energies. 
I was wondering if this difference can be as a result of the KERNEL ,  ( 
though I expected differences between RKS and UKS , I am not sure If in 
this case is correct_



 R-TDDFPT states of multiplicity 1
 Transition dipoles calculated using velocity formulation

         State    Excitation        Transition dipole (a.u.)       
 Oscillator
         number   energy (eV)       x           y           z     strength 
(a.u.)
        
 ------------------------------------------------------------------------
 TDDFPT|      1       1.28794  -4.0827E-01 -2.5202E-01 -1.7990E-01   
8.28480E-03
 TDDFPT|      2       1.33263   5.2202E-01 -8.8606E-01  3.4546E-03   
3.45302E-02
 TDDFPT|      3       1.54642  -5.2481E-01  8.9282E-01  9.5216E-04   
4.06359E-02
 TDDFPT|      4       1.56965   1.1752E+00  7.0660E-01 -3.0917E-02   
7.23448E-02
 TDDFPT|      5       1.63983  -4.6491E-01  7.8123E-01  7.6389E-04   
3.32030E-02
 TDDFPT|      6       1.74362   8.1594E-01  4.7197E-01  8.3036E-02   
3.82494E-02
 TDDFPT|      7       1.83057  -2.1331E-01  3.3635E-01  2.2744E-04   
7.11434E-03
 TDDFPT|      8       1.87648  -6.5168E-01 -3.7868E-01  2.2878E-02   
2.61403E-02
 TDDFPT|      9       1.88707   3.5067E-01  8.0384E-01 -3.9408E-03   
3.55596E-02
 TDDFPT|     10       1.88755   1.0765E+00  1.9611E-01 -4.4855E-03   
5.53681E-02


 U-TDDFPT states of multiplicity 1
 Transition dipoles calculated using velocity formulation

         State    Excitation        Transition dipole (a.u.)       
 Oscillator
         number   energy (eV)       x           y           z     strength 
(a.u.)
        
 ------------------------------------------------------------------------
 TDDFPT|      1       0.84089   6.5188E-01  1.1321E+00  8.8625E-04   
3.51567E-02
 TDDFPT|      2       0.93313   6.3627E-01  3.6431E-01  1.7204E-01   
1.29659E-02
 TDDFPT|      3       1.16569   1.0576E+00  6.2774E-01  1.3961E-01   
4.37563E-02
 TDDFPT|      4       1.27747   4.3857E-01  7.2817E-01  3.5816E-03   
2.26149E-02
 TDDFPT|      5       1.28776   2.8845E-01  1.7849E-01  1.2716E-01   
4.14021E-03
 TDDFPT|      6       1.33256   3.6916E-01  6.2625E-01  2.5210E-03   
1.72533E-02
 TDDFPT|      7       1.42774   2.1708E-01  3.7900E-01  5.2884E-03   
6.67373E-03
 TDDFPT|      8       1.44971   6.4799E-02  1.8375E-02  1.9259E-01   
1.47852E-03
 TDDFPT|      9       1.54640   3.7002E-01  6.3152E-01  6.5700E-04   
2.02970E-02
 TDDFPT|     10       1.56956   8.3101E-01  4.9878E-01  2.1858E-02   
3.61402E-02

Thank you again for the time, 

Andres Ortega-Guerrreo
nanotech at surface Empa 

El viernes, 7 de marzo de 2025 a la(s) 10:38:59 a.m. UTC+1, Jürg Hutter 
escribió:

> Hi
>
> you don't have to repeat the XC section within TDDFT if you want to
> use the same functional as for the ground state.
>
> The XC option in the TDDFT section allows to change the functional
> for the kernel only. However, for hybrids/ADMM this is restricted.
>
> regards
> JH
>
> ________________________________________
> From: cp... at googlegroups.com <cp... at googlegroups.com> on behalf of 
> oandr... at gmail.com <oandr... at gmail.com>
> Sent: Friday, March 7, 2025 7:43 AM
> To: cp2k
> Subject: [CP2K:21266] TDDFT periodic with Hybrid functional
>
> Dear Cp2k devs and users,
>
> I am trying to do a tddft calculation for a periodic system using a 
> modified hybrid functional where HF is 15%
>
> &AUXILIARY_DENSITY_MATRIX_METHOD
> ADMM_PURIFICATION_METHOD NONE
> METHOD BASIS_PROJECTION
> EXCH_SCALING_MODEL NONE
> EXCH_CORRECTION_FUNC PBEX
> &END AUXILIARY_DENSITY_MATRIX_METHOD
> &QS
> EPS_PGF_ORB 1.0000000000000001E-032
> METHOD GPW
> &END QS
> &MGRID
> NGRIDS 5
> CUTOFF 7.0000000000000000E+002
> REL_CUTOFF 7.0000000000000000E+001
> &END MGRID
> &XC
> DENSITY_CUTOFF 1.0000000000000000E-010
> GRADIENT_CUTOFF 1.0000000000000000E-010
> TAU_CUTOFF 1.0000000000000000E-010
> &XC_FUNCTIONAL NO_SHORTCUT
> &PBE T
> SCALE_X 8.4999999999999998E-001
> SCALE_C 1.0000000000000000E+000
> &END PBE
> !&PBE_HOLE_T_C_LR T
> ! SCALE_X 1.4999999999999999E-001
> ! CUTOFF_RADIUS 8.0000000000000000E+000
> !&END PBE_HOLE_T_C_LR
> &END XC_FUNCTIONAL
> &HF
> FRACTION 1.5000000000000022E-001
> &SCREENING
> EPS_SCHWARZ 9.9999999999999995E-008
> SCREEN_ON_INITIAL_P F
> &END SCREENING
> &INTERACTION_POTENTIAL
> POTENTIAL_TYPE TRUNCATED
> CUTOFF_RADIUS 8.0000000000000000E+000
> T_C_G_DATA "t_c_g.dat"
> &END INTERACTION_POTENTIAL
> &MEMORY
> EPS_STORAGE_SCALING 1.0000000000000001E-001
> MAX_MEMORY 40000
> &END MEMORY
> &END HF
> &END XC
>
>
> I was wondering If I should define the XC_FUNCTIONAL in the TDDFPT section 
> , or if like this is enough
>
> &PROPERTIES
> &TDDFPT
> KERNEL FULL
> NSTATES 10
> MAX_ITER 100
> CONVERGENCE [eV] 1.0e-7
> ADMM_KERNEL_XC_CORRECTION T
> &MGRID
> CUTOFF 700
> REL_CUTOFF 70
> &END MGRID
> &PRINT
> &NTO_ANALYSIS
> CUBE_FILES T
> STRIDE 3 3 3
> &END NTO_ANALYSIS
> &END PRINT
> &END TDDFPT
> &END PROPERTIES
>
> or should i include
>
> &XC
> &XC_FUNCTIONAL NO_SHORTCUT
> &PBE T
> SCALE_X 8.4999999999999998E-001
> SCALE_C 1.0000000000000000E+000
> &END PBE
> !&PBE_HOLE_T_C_LR T
> ! SCALE_X 1.4999999999999999E-001
> ! CUTOFF_RADIUS 8.0000000000000000E+000
> !&END PBE_HOLE_T_C_LR
> &END XC_FUNCTIONAL
> &HF
> FRACTION 1.5000000000000022E-001
> &SCREENING
> EPS_SCHWARZ 9.9999999999999995E-008
> SCREEN_ON_INITIAL_P F
> &END SCREENING
> &INTERACTION_POTENTIAL
> POTENTIAL_TYPE TRUNCATED
> CUTOFF_RADIUS 8.0000000000000000E+000
> T_C_G_DATA "t_c_g.dat"
> &END INTERACTION_POTENTIAL
> &END HF
> &END XC
>
> In the XC definition of TDDFPT ,
>
> Thank you for your suggestions and help
>
> Andres Ortega-Guerrero
> nanotech at surfaces | EMPA
>
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