QuantumATK Forum

QuantumATK => General Questions and Answers => Topic started by: luca on September 3, 2016, 22:56

Title: orbital resolved band structure calculation
Post by: luca on September 3, 2016, 22:56

Dear all,

How can i calculate an atomic orbital resolved band structure of periodic systems ?

Best wishes
LUCA

Title: Re: orbital resolved band structure calculation
Post by: Petr Khomyakov on September 5, 2016, 10:12

You can calculate density-of-states, and then plot it for each orbital type as discussed in the Additional analysis section in the tutorial on the band structure calculation, see http://docs.quantumwise.com/tutorials/intro_vnl_atk1/intro_vnl_atk1.html?highlight=density%20states .