Practical guide to GW calculations: Difference between revisions
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* {{TAG|LMAXFOCKAE}} | * {{TAG|LMAXFOCKAE}} | ||
* {{TAG|NOMEGA}}, {{TAG|NOMEGAR}} number of frequency points | * {{TAG|NOMEGA}}, {{TAG|NOMEGAR}} number of frequency points | ||
* {{TAG|LSPECTRAL}}: use the spectral method | * {{TAG|LSPECTRAL}}: use the spectral method for the polarizability | ||
* {{TAG|LSPECTRALGW}}: use the spectral method for the self-energy | |||
* {{TAG|OMEGAMAX}}, {{TAG|OMEGATL}} and {{TAG|CSHIFT}} | * {{TAG|OMEGAMAX}}, {{TAG|OMEGATL}} and {{TAG|CSHIFT}} | ||
* {{TAG|ENCUTGW}}: energy cutoff for response function | * {{TAG|ENCUTGW}}: energy cutoff for response function | ||
Revision as of 16:10, 15 September 2017
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, scGW0 calculations: partially selfconsistent, with respect to G (ALGO=GW0 or ALGO=scGW0)
- GW and scGW calculations: selfconsistent GW (ALGO=GW or ALGO=scGW)
- DM calculations with GW routines: Determination of the frequency dependent dielectric matrix (DM) using the GW routines
Related Tags and Sections
- ALGO for response functions and GW calculations
- LMAXFOCKAE
- NOMEGA, NOMEGAR number of frequency points
- LSPECTRAL: use the spectral method for the polarizability
- LSPECTRALGW: use the spectral method for the self-energy
- 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).