Messages

1

General Questions and Answers / Re: k points sampling and system size

« on: July 9, 2014, 03:51 »

Mr.Zh,
   Thank you for your instructive reply.
     
    In a finite system, The period boundary condition(PBC) and Bloch's theorem tell us the number of allowed k points is related to the system size. If I calculate a very large system(such as 100*100 unit cells in transverse plane) ,whose supercell is too large to calculate directly,can I just build a bulk model and sample  the k points by 100*100 to estimate the result? Of course the boundary influence is ignored here.
     Thanks a lot!
     Huge
   

2

General Questions and Answers / k points sampling and system size

« on: July 8, 2014, 10:08 »

Dear all,
    I have two questions about the k points sampling when calculating the transmission.
    1.According to the Bloch theorem, Does the number of k points in one direction(such as x direction) depend on the number of the unit cells in x? 
    2.Can the number of k points sampled in calculation reflect the system size(the number of the unit cells), or just affect the precision of calculation?

      Could you give me some advises?

Thanks in advance for your help,
Huge