Search found 3 matches
- Mon Apr 12, 2010 9:06 am
- Forum: Many-body perturbation theory
- Topic: Our G0W0 results are obviously underestimated
- Replies: 1
- Views: 3351
Our G0W0 results are obviously underestimated
Dear all, we performed G0W0 calculations starting form a PBE KS system for cubic ZnS. The direct band gaps are 2.00 (PBE), 2.77 (ppa), and 3.33 (cohsex) eV. Our G0W0 results are obviously underestimated with respect to other G0W0 ones reported in the literatures. For instance, the ppa G0W0 result is...
- Wed Mar 31, 2010 5:13 am
- Forum: Many-body perturbation theory
- Topic: Is the dielectric constant presented in its isotropic value?
- Replies: 2
- Views: 3464
Re: Is the dielectric constant presented in its isotropic va
Dear Bruneval,
thank you for your reply. Your suggestion is being tested by us.
thank you for your reply. Your suggestion is being tested by us.
- Wed Mar 17, 2010 8:49 am
- Forum: Many-body perturbation theory
- Topic: Is the dielectric constant presented in its isotropic value?
- Replies: 2
- Views: 3464
Is the dielectric constant presented in its isotropic value?
Dear all,
the dielectric constant is anisotropic for wurtzite-type ZnO. I found that the dielectric constant printed in the out file is direction independent. Why? Is the isotropic value [(epsilonXX+epsilonYY+epsilonZZ)/3] presented? Thank you.
the dielectric constant is anisotropic for wurtzite-type ZnO. I found that the dielectric constant printed in the out file is direction independent. Why? Is the isotropic value [(epsilonXX+epsilonYY+epsilonZZ)/3] presented? Thank you.