QuantumATK Forum

QuantumATK => General Questions and Answers => Topic started by: simin on April 4, 2022, 23:53

Title: The overlap matrix of periodic functions
Post by: simin on April 4, 2022, 23:53

Hi all,

I would like to calculate <u_{n1,k1}|u_{n2,k2}>, where |u_{n1,k1}> is the periodic

function of Bloch wave function. How can I do it based on the output files of QuantumATK?

Thanks!

Title: Re: The overlap matrix of periodic functions
Post by: Troels-Markussen on April 5, 2022, 10:02

Hi,

Since the overlap matrix depends on k, the easiest way to calculate the overlap between two Bloch states at two different k-point is to do it in a real-space representation. For this you can use the BlochState analysis object. I have attached a script, which calculates the overlap between two Bloch states in Silicon. I hope this can help you.

Regards,
Troels