Practical guide to GW calculations: Difference between revisions
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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.''<ref name="shishkin-PRB74"/><ref name="shishkin-PRB75"/><ref name="shishkin-PRL99"/> and Fuchs ''et al.''<ref name="fuchs-PRB76"/> | 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.''<ref name="shishkin-PRB74"/><ref name="shishkin-PRB75"/><ref name="shishkin-PRL99"/> and Fuchs ''et al.''<ref name="fuchs-PRB76"/> | ||
== Recipes == | |||
* [[G0W0 calculations]]: Recipe for ''G''<sub>0</sub>''W''<sub>0</sub> calculations | |||
* [[scGW calculations]]: Recipe for selfconsistent ''GW'' calculations | |||
* [[GW0 calculations]]: Recipe for partially selfconsistent ''GW''<sub>0</sub> calculations | |||
* [[DM calculations with GW routines]]: Determination of the frequency dependent dielectric matrix (DM) using the ''GW'' routines | |||
* [[scGW0 caveat]] | |||
== Related Tags and Sections == | == Related Tags and Sections == | ||
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* {{TAG|LSELFENERGY}}: the frequency dependent self energy | * {{TAG|LSELFENERGY}}: the frequency dependent self energy | ||
* {{TAG|LWAVE}}: selfconsistent ''GW'' | * {{TAG|LWAVE}}: selfconsistent ''GW'' | ||
== References == | == References == | ||
Revision as of 12:17, 28 February 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: Recipe for G0W0 calculations
- scGW calculations: Recipe for selfconsistent GW calculations
- GW0 calculations: Recipe for partially selfconsistent GW0 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).