QuantumATK Forum

QuantumATK => General Questions and Answers => Topic started by: GJK on May 27, 2014, 10:28

Title: Brillouine Zone route for a molecule
Post by: GJK on May 27, 2014, 10:28

Hi,

For GNR the Brillouine zone route is (gamma and Z).
Points per segment-200

For DNA and amino acids what should we specify for Brillouine zone route and Points per segment(resolution)

Title: Re: Brillouine Zone route for a molecule
Post by: zh on May 28, 2014, 03:26

For a molecule system,  it is isolated, no periodic boundary. So it is meaningless to calculate the band of  a molecule. Don't expect to do such stupid (unphysics) calculations. Alternatively, you can calculate the molecule level spectrum, from which you can find out the HOMO, LUMO, and the HOMO-LUMO gap.   This is more meaningful.