Here is a daily log for Daria Satco from 2018.9.4 to 2018.11.29 in Saito Lab in Tohoku Univ. #contents *Daily schedule (tentative) [#j707648f] - 09:00-11:00 Finishing/continuing any work from previous day - 11:00-12:00 Discussion with Nugraha-san - 12:00-13:00 Lunch - 13:00-15:00 Prepare for daily report presentation - 15:00-16:00 Meeting with Saito-sensei - 16:00-17:30 Start working on work for tomorrow's presentation and updating Pukiwiki *Goal of the project [#adbe3b51] - To explain the origin of new peak in doped CNT optical spectra. *Questions and Answers [#k8467fec] This section is for posting questions from Jakob-san and answers from other group members. - Please list here with some simple reasons or details. - For every problem, give a tag double asterisks (**) in the code so that it will appear in the table of contents. - For the answer, give a tag triple asterisks (***) in the code below the problem in order to make a proper alignment. - List from new to old. **Q: (Placeholder) [#h7180d5b] ***A: (Placeholder) [#h8e5e579] *Report [#ud6b560a] This part is basically written by Daria-san. Any other people can add this. Here the information should be from new to old so that we do not need to scroll. **September 6 [#p6587163] - Solved the problem with oscillations in dielectric function: used the averaging of Lorentzian function which stays under the integral (Mean Value Theorem for Integrals was applied). The averaging is performed on the range of closest points to the one of the interest, which means, that when we need value for n point, we take interval [ 1/2 [n-1,n]; 1/2[n,n+1] ]. - Added to the original code one more condition (energy difference is not equal to zero, previous one was for matrix element square). In this way we avoid singularities and uncertainties under integral. To do: - Calculate absorption for parallel and perpendicular light polarization according to Sasaki's paper 2018. **September 5 [#p6587163] - Checked how the dielectric function calculations works with different number of k-points. Understood, that the problem is not in this number, something else. - Checked what method is used for matrix element calculation by Nugraha-san. - Managed to run job at tube60 in background mode, changed a little bit original code to get possibility to use standard input and output files. - Discussed with Shoufie-san the way he calculated plasmon in his thesis, also we had a look at EELS study of CNT and graphene, discussed Sasaki's paper a little. To do: - Add verification of energy difference in dielectric function calculation. - Read Sasaki's latest paper, prepare a review of the paper. - Calculate joint density of states (jDOS). **September 4 [#p6587163] - Discussed with Prof. Saito and Nugraha-san, Shoufie-san the current state of the project. - Created web-page for daily report. - Added one more method for calculation of imaginary part of dielectric function in Nugraha's code. To do: - Check the dependence of dielectric function calculation on number of k-points and frequency points. - Read Sasaki's latest paper, study and compare our results with his. - Calculate joint density of states (jDOS). - Study to run jobs on tube60.