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

Jürg Hutter hutter at chem.uzh.ch
Fri Mar 7 10:01:31 UTC 2025
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Hi

RKS  -> default is singlet excitations, no triplets
UKS -> all states includeing quasi 'singlets' and 'triplets'

check the alignment of excitation energies.

regards
JH

________________________________________
From: cp2k at googlegroups.com <cp2k at googlegroups.com> on behalf of oandr... at gmail.com <oandresg15 at gmail.com>
Sent: Friday, March 7, 2025 10:57 AM
To: cp2k
Subject: Re: [CP2K:21269] TDDFT periodic with Hybrid functional

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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