Practical guide to GW calculations: Difference between revisions
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* {{TAG|LSPECTRAL}}: use the spectral method | * {{TAG|LSPECTRAL}}: use the spectral method | ||
* {{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 | ||
* {{TAG|ENCUTGWSOFT}} soft cutoff for Coulomb kernel | * {{TAG|ENCUTGWSOFT}}: soft cutoff for Coulomb kernel | ||
* {{TAG|ODDONLYGW}} and {{TAG|EVENONLYGW}}: reducing the ''k''-grid for the response functions | * {{TAG|ODDONLYGW}} and {{TAG|EVENONLYGW}}: reducing the ''k''-grid for the response functions | ||
* {{TAG|LSELFENERGY}}: the frequency dependent self energy | * {{TAG|LSELFENERGY}}: the frequency dependent self energy | ||
Revision as of 11:26, 8 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 (ALGO = GW0) or G AND W (ALGO = GW)
- scGW0 and scGW calculations: selfconsistent with respect to QP energies AND orbitals in G (ALGO = scGW0) or G AND W (ALGO = scGW)
- 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).