QuantumATK Forum

QuantumATK => General Questions and Answers => Topic started by: Max on January 6, 2014, 17:46

Title: The calculation of the Hamiltonian
Post by: Max on January 6, 2014, 17:46

I noticed there is a tutorial of ATK about single-electron transistor (SET).
http://quantumwise.com/documents/tutorials/latest/BenzeneSET/index.html/

I intend to do some studies on the molecule in the SET environment.

The Hamiltonian of a molecule is
 
H=Sum_i(E_iC⁺_iC_i)+Sum_ij(U_ijn_in_j)

I wonder: How to obtain E_i and U_ij for each i or (i, j) using ATK within (and without) the SET environment?

Any help will be appreciated!