Open main menu
Home
Random
Recent changes
Special pages
Community portal
Preferences
About Wikipedia
Disclaimers
Incubator escapee wiki
Search
User menu
Talk
Dark mode
Contributions
Create account
Log in
Editing
Electronic band structure
(section)
Warning:
You are not logged in. Your IP address will be publicly visible if you make any edits. If you
log in
or
create an account
, your edits will be attributed to your username, along with other benefits.
Anti-spam check. Do
not
fill this in!
=== Green's function methods and the ''ab initio'' GW approximation === {{Main|Green's function (many-body theory)|Green–Kubo relations}} To calculate the bands including electron-electron interaction [[Many-body problem|many-body effects]], one can resort to so-called [[Green's function (many-body theory)|Green's function]] methods. Indeed, knowledge of the Green's function of a system provides both ground (the total energy) and also excited state observables of the system. The poles of the Green's function are the quasiparticle energies, the bands of a solid. The Green's function can be calculated by solving the [[Dyson equation]] once the [[self-energy]] of the system is known. For real systems like solids, the self-energy is a very complex quantity and usually approximations are needed to solve the problem. One such approximation is the [[GW approximation]], so called from the mathematical form the self-energy takes as the product Σ = ''GW'' of the Green's function ''G'' and the dynamically screened interaction ''W''. This approach is more pertinent when addressing the calculation of band plots (and also quantities beyond, such as the spectral function) and can also be formulated in a completely ''ab initio'' way. The GW approximation seems to provide band gaps of insulators and semiconductors in agreement with experiment, and hence to correct the systematic DFT underestimation.
Edit summary
(Briefly describe your changes)
By publishing changes, you agree to the
Terms of Use
, and you irrevocably agree to release your contribution under the
CC BY-SA 4.0 License
and the
GFDL
. You agree that a hyperlink or URL is sufficient attribution under the Creative Commons license.
Cancel
Editing help
(opens in new window)