Category:GW: Difference between revisions
(→How to) |
No edit summary |
||
| Line 2: | Line 2: | ||
The GW approximation goes hand in hand with the RPA, since the very same diagrammatic contributions are taken into account in the screened Coulomb interaction of a system often denoted as W. However, in contrast to the RPA/ACFDT, the GW method provides access to the spectral properties of the system by means of determining the energies of the quasi-particles of a system using a screened exchange-like contribution to the self-energy. The GW approximation is currently one of the most accurate many-body methods to calculate band-gaps. | The GW approximation goes hand in hand with the RPA, since the very same diagrammatic contributions are taken into account in the screened Coulomb interaction of a system often denoted as W. However, in contrast to the RPA/ACFDT, the GW method provides access to the spectral properties of the system by means of determining the energies of the quasi-particles of a system using a screened exchange-like contribution to the self-energy. The GW approximation is currently one of the most accurate many-body methods to calculate band-gaps. | ||
More information about the GW method can be found on following page: {{TAG|GW approximation of Hedin's equations}} | More information about the GW method can be found on the following page: {{TAG|GW approximation of Hedin's equations}} | ||
== Practical guides == | == Practical guides == | ||
While more recent versions of | While more recent versions of VASP (6.0 and newer) support GW calculations in one go, | ||
older versions require two steps. First a groundstate DFT calculation is performed followed by the actual GW step. | older versions require two steps. First, a groundstate DFT calculation is performed, followed by the actual GW step. | ||
More detailed guides for the GW method are bound below. | More detailed guides for the GW method are bound below. | ||
| Line 13: | Line 13: | ||
*{{TAG|Practical guide to GW calculations}}. | *{{TAG|Practical guide to GW calculations}}. | ||
*[[Practical guide to GW calculations#LowGW|Practical guide to GW calculations for large systems]]. | *[[Practical guide to GW calculations#LowGW|Practical guide to GW calculations for large systems]]. | ||
*Using the GW routines for the determination of frequency dependent dielectric matrix: {{TAG|GW and dielectric matrix}}. | *Using the GW routines for the determination of frequency-dependent dielectric matrix: {{TAG|GW and dielectric matrix}}. | ||
---- | ---- | ||
[[Category:VASP|GW]][[Category:Many- | [[Category:VASP|GW]][[Category:Many-body perturbation theory]] | ||
Latest revision as of 10:31, 19 July 2022
Theory
The GW approximation goes hand in hand with the RPA, since the very same diagrammatic contributions are taken into account in the screened Coulomb interaction of a system often denoted as W. However, in contrast to the RPA/ACFDT, the GW method provides access to the spectral properties of the system by means of determining the energies of the quasi-particles of a system using a screened exchange-like contribution to the self-energy. The GW approximation is currently one of the most accurate many-body methods to calculate band-gaps.
More information about the GW method can be found on the following page: GW approximation of Hedin's equations
Practical guides
While more recent versions of VASP (6.0 and newer) support GW calculations in one go, older versions require two steps. First, a groundstate DFT calculation is performed, followed by the actual GW step.
More detailed guides for the GW method are bound below.
How to
- Practical guide to GW calculations.
- Practical guide to GW calculations for large systems.
- Using the GW routines for the determination of frequency-dependent dielectric matrix: GW and dielectric matrix.
Pages in category "GW"
The following 39 pages are in this category, out of 39 total.