QuantumATK Forum

QuantumATK => General Questions and Answers => Topic started by: wot19920302 on February 22, 2020, 01:03

Title: Can we obtain U value theoritically in ATK?
Post by: wot19920302 on February 22, 2020, 01:03

Dear all,
           In this link:http://hjkgrp.mit.edu/content/calculating-hubbard-u#opennewwindow (http://hjkgrp.mit.edu/content/calculating-hubbard-u#opennewwindow), the author has offered a method to obtain U value theoritically by calculating occupatiosn as a function of alpha. Can we realize it in atk (ver.2015)?

Best