Topics

1

General Questions and Answers / total energy of Green's function calculation

« on: January 25, 2023, 16:45 »

I understand that the Green's function method does not have a "total energy" equivalent to periodic calculations due to the charge transfer between leads and device. However, if I simulate a crystal using Green's function method, that is, setting the lead and the device to be the same material, there shall be no charge transfer at all; therefore the total energy from Green's function calculations shall be the same with periodic calculations. I use hexagonal BN as an example, however the results show a difference of 15.5 eV. I cannot understand why. Please give suggestions. Thank you very much!
Yun-Peng