Category:GW: Difference between revisions
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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. | |||
== How to == | == How to == | ||
Revision as of 11:55, 6 April 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 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: Practical guide to GW calculations.
- Low scaling algorithms for GW: 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.