[Pw_forum] uv/vis spectrum simulation on the periodic system

[ＷＡＮＧ ＹＵＡＮＱＩＮＧ]

Dear all,

  Hi everyone!

  Now I need to simulate a experimental result of in-situ uv/vis spectrum obtained from metal oxide surface in the electrochemical cell. I searched the archive. (http://qe-forge.org/pipermail/pw_forum/2011-April/094681.html) It seems that the TDDFT calculation is very tricky for the periodic system.(?)  
   
  The job itself is to simulate the absorption peak shift related to structural change. So, I am wondering if the band gap of metal oxide can be a indicator of the shift. In that case, I just need to calculate the band structure of metal oxide. Please correct me if I have some misunderstanding. 

Best regards,

Yuanqing Wang