external field contribution to site-energies.

[Ilhan Yavuz]

Hi, 

Where can i find the external electric field contribution to the site energies (ie q \Delta F . r_ij energies) in the sql 
file? Seems to me that the site energies reported in the Frame0_SiteEnergies.dat file also eanalyze.* files 
dont report such contributions because they dont change when i change the field strength. 

I appreciately the help, 

Best, 

I. Yavuz

[Denis Andrienko]

Hi Ilhan,

It is only used when calculating the rates, we do not store it in the states file.

If you want to get it from the state file, you will have to work it out from the forward and backward rates, w(A->B) ~ exp( -(lambda+dE + F*r_AB)^2/4lambda ), while w(B->A) ~ exp( -(lambda-dE - Er_AB)^2/4lambda ). It is, however, easier to calculate it directly from the positions of conjugated segments and field strengths F.

Best,

Denis

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[Ilhan Yavuz]

Hi, I understand. This is actually what i tried then; using the positions of the conjugated segments. 

Many thanks, ilhan

25 Aralık 2019 Çarşamba 02:53:21 UTC+3 tarihinde Denis Andrienko yazdı:

Hi Ilhan,

It is only used when calculating the rates, we do not store it in the states file.

If you want to get it from the state file, you will have to work it out from the forward and backward rates, w(A->B) ~ exp( -(lambda+dE + F*r_AB)^2/4lambda ), while w(B->A) ~ exp( -(lambda-dE - Er_AB)^2/4lambda ). It is, however, easier to calculate it directly from the positions of conjugated segments and field strengths F.

Best,

Denis

On Tue, Dec 24, 2019 at 9:49 AM Ilhan Yavuz <ilha...@gmail.com> wrote:

Hi, 

Where can i find the external electric field contribution to the site energies (ie q \Delta F . r_ij energies) in the sql 
file? Seems to me that the site energies reported in the Frame0_SiteEnergies.dat file also eanalyze.* files 
dont report such contributions because they dont change when i change the field strength. 

I appreciately the help, 

Best, 

I. Yavuz

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[Ilhan Yavuz]

Dear Denis, 

I have an another issue. When i manually calculated the transfer rates and placed in the sql
file i got different mobility results then the ones that were calculated with ctp_run "rates". In both cases the rates are almost the same (manual rates vs. ctp_run rates) but the mobs are different. However, this happens only when the external field exists. Namely, the manual rates and ctp_run rates yields the same mobilities when F=0. I am puzzled here. I appreciate your help. 

Best, 

Ilhan 

25 Aralık 2019 Çarşamba 10:31:26 UTC+3 tarihinde Ilhan Yavuz yazdı:

[Denis Andrienko]

Hi Ilhan,

This can be tricky, since kmc has its own (optional) rate calculator. What kmc calculator are you using?

I also cc this to Leanne, she has been working on a new set of kmc calculators.

Best,

Denis

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[Ilhan Yavuz]

Hi Denis, 

I am using kmcmultiple and votca is one of the latest version. 

Best, ilhan

27 Aralık 2019 Cuma 19:19:00 UTC+3 tarihinde Denis Andrienko yazdı:

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[Ilhan Yavuz]

Hi Denis,

After your point I purposely modified the rate definition in kmcmultiple.cc and recompiled the code. Now it's doing what i need. 

Thanks for the help. 

Best, 

ilhan

27 Aralık 2019 Cuma 19:19:00 UTC+3 tarihinde Denis Andrienko yazdı:

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