Practical guide to GW calculations: Difference between revisions

From VASP Wiki
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

References


Contents