Practical guide to GW calculations: Difference between revisions
No edit summary |
|||
| Line 5: | Line 5: | ||
* [[G0W0 calculations]]: single-shot ''G''<sub>0</sub>''W''<sub>0</sub> calculations | * [[G0W0 calculations]]: single-shot ''G''<sub>0</sub>''W''<sub>0</sub> calculations | ||
* [[GW0, GW calculations]]: selfconsistent with respect to QP energies in ''G'' (''GW''<sub>0</sub> calculations) or ''G'' AND ''W'' (''GW'' calculations) | * [[GW0, GW calculations]]: selfconsistent with respect to QP energies in ''G'' (''GW''<sub>0</sub> calculations) or ''G'' AND ''W'' (''GW'' calculations) | ||
* [[scGW0, scGW calculations]]: selfconsistent with respect to QP energies AND orbitals in ''G'' (sc''GW''0 calculations) or ''G'' AND ''W'' (sc''GW'' calculations) | * [[GW_recipes#scGW<sub>0</sub> and scGW: selfconsistency w.r.t. QP energies and one-electron orbitals|scGW0, scGW calculations]]: selfconsistent with respect to QP energies AND orbitals in ''G'' (sc''GW''0 calculations) or ''G'' AND ''W'' (sc''GW'' calculations) | ||
* [[DM calculations with GW routines]]: Determination of the frequency dependent dielectric matrix (DM) using the ''GW'' routines | * [[DM calculations with GW routines]]: Determination of the frequency dependent dielectric matrix (DM) using the ''GW'' routines | ||
* [[scGW0 caveat]] | * [[scGW0 caveat]] | ||
== Related Tags and Sections == | == Related Tags and Sections == | ||
Revision as of 17:15, 7 March 2011
Available as of VASP.5.X. For details on the implementation and use of the GW routines we recommend the papers by Shishkin et al.[1][2][3] and Fuchs et al.[4]
Recipes
- G0W0 calculations: single-shot G0W0 calculations
- GW0, GW calculations: selfconsistent with respect to QP energies in G (GW0 calculations) or G AND W (GW calculations)
- [[GW_recipes#scGW0 and scGW: selfconsistency w.r.t. QP energies and one-electron orbitals|scGW0, scGW calculations]]: selfconsistent with respect to QP energies AND orbitals in G (scGW0 calculations) or G AND W (scGW calculations)
- DM calculations with GW routines: Determination of the frequency dependent dielectric matrix (DM) using the GW routines
- scGW0 caveat
Related Tags and Sections
- ALGO for response functions and GW calculations
- LMAXFOCKAE
- NOMEGA, NOMEGAR number of frequency points
- LSPECTRAL: use the spectral method
- OMEGAMAX, OMEGATL and CSHIFT
- ENCUTGW energy cutoff for response function
- ENCUTGWSOFT soft cutoff for Coulomb kernel
- ODDONLYGW and EVENONLYGW: reducing the k-grid for the response functions
- LSELFENERGY: the frequency dependent self energy
- LWAVE: selfconsistent GW
References
- ↑ M. Shishkin and G. Kresse, Phys. Rev. B 74, 035101 (2006).
- ↑ M. Shishkin and G. Kresse, Phys. Rev. B 75, 235102 (2007).
- ↑ M. Shishkin, M. Marsman, and G. Kresse, Phys. Rev. Lett. 99, 246403 (2007).
- ↑ F. Fuchs, J. Furthmüller, F. Bechstedt, M. Shishkin, and G. Kresse, Phys. Rev. B 76, 115109 (2007).