QuantumATK Forum

QuantumATK => General Questions and Answers => Topic started by: jerry on October 9, 2012, 03:07

Title: Ghost atom
Post by: jerry on October 9, 2012, 03:07

Dear,

When calculating the band structure of boron nitride nanoribbons, is it necessary to use ghost atoms if the double-zeta-polarized basis set is chosen?

Thank you very much!

Title: Re: Ghost atom
Post by: zh on October 9, 2012, 03:10

As fas as I understand, the use of ghost atom may be useful when the BSSE  should be taken into account.  Just for the band structure of BN nanoribbons, it is unnecessary to use the ghost atom.

Title: Re: Ghost atom
Post by: jerry on October 9, 2012, 05:30

Thank you very much. If I want to calculate the electronic structure variation of BN nanoribbons under transverse electric field, it is still not necessary to use the ghost atom. Is this so?

Title: Re: Ghost atom
Post by: zh on October 9, 2012, 06:32

Quote from: jerry on October  9, 2012, 05:30

Thank you very much. If I want to calculate the electronic structure variation of BN nanoribbons under transverse electric field, it is still not necessary to use the ghost atom. Is this so?

Yes.

Title: Re: Ghost atom
Post by: jerry on October 9, 2012, 06:35

Thanks a lot! :)