Sumit Naskar

3 Questions 6 Answers 0 Followers

Questions related from Sumit Naskar

Can anyone suggest me how to perform bias dependent MPSH calculation?

I was trying to calculate the eigenstate of molecularly projected self consistent Hamiltonian (MPSH) for two terminal molecular device in ATK-2016.3. The zero bias calculation can be done as it is...

02 October 2018 949 2 View

How to calculate diradical character yi by considering spin projected Unrestricted Hatree-Fock calculation?

Recently I was trying to calculate diradical character of some organic molecules. But I am confused about the population of Natural Orbital (NO), as there are natural atomic orbitals, natural bond...

18 January 2018 9,668 4 View

In a band structure plot what are meannings of the symmetry points? And at what symmetry point one should calculate the band gap?

In the band structure diagram what the symmetry points are really mean for? How should I calculate the band gap and at what symmetry point?

12 April 2017 3,909 6 View