QuantumATK Forum

QuantumATK => General Questions and Answers => Topic started by: Dipankar Saha on January 15, 2019, 10:22

Title: Interface Builder
Post by: Dipankar Saha on January 15, 2019, 10:22

Hi,

@ Interface Builder _ "QuantumATK 2018.06"
What is the algorithm used for lattice matching?

Best_
Dipankar
 

Title: Re: Interface Builder
Post by: Ulrik G. Vej-Hansen on January 16, 2019, 08:58

It is documented here: https://docs.quantumwise.com/technicalnotes/interface_builder/interface_builder.html

And in the reference paper: http://iopscience.iop.org/article/10.1088/1361-648X/aa66f3/meta

Title: Re: Interface Builder
Post by: Dipankar Saha on January 17, 2019, 13:41

Is there any relation between  'rotation matrix' and 'strain tensor' ? If not, then what's the role of 'rotation matrix'?

Title: Re: Interface Builder
Post by: Ulrik G. Vej-Hansen on January 17, 2019, 15:33

The rotation matrix is defined in equation 4 of the paper, and describes how B* is rotated to match up u_1 and v_1 - the strain tensor then describes how the length of the supercell lattice vectors must change, in order to be equal.

Title: Re: Interface Builder
Post by: Dipankar Saha on January 17, 2019, 17:03

Yes...  :) / Thank you Ulrik !