QuantumATK Forum

QuantumATK => General Questions and Answers => Topic started by: Mehboob on October 31, 2013, 14:47

Title: Current voltage characteristic of intermediate spin state
Post by: Mehboob on October 31, 2013, 14:47

Dear ATK users,

Is it possible to calculate the current-voltage characteristic plot for some intermediate spin-state? Say, in between low-spin (singlet) and high-spin (quintet) states there is an intermediate (triplet) spin-state. So, I want to calculate the I-V plot for this intermediate state.

Waiting for your kind reply.

With best regards,
Mehboob

Title: Re: Current voltage characteristic of intermediate spin state
Post by: zh on November 1, 2013, 04:10

In ATK, the spin state is initialized by calling InitialSpin() or RandomSpin().  It does not like the one in quantum chemistry calculations by specifying the spin multiplicity.
To obtain a specific spin state, you may try the different initial state and check whether the calculation will converge to the spin state you want.  If the intermediate state has higher energy compared with the low-spin and high-spin state, you may be not easy to get this spin state. Anyway, you have to try it.