Practical guide to GW calculations: Difference between revisions
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Revision as of 13:31, 22 February 2011
Frequency dependent GW calculations
Available as of VASP.5.X. For details on the implementation and use of the GW routines we recommend the following references: Ref. [1], [2], [3], [4].
Subsections
- ALGO for response functions and GW calculations
- LMAXFOCKAE
- NOMEGA, NOMEGAR number of frequency points
- LSPECTRAL: use the spectral method
- OMEGAMAX, OMEGATL and {TAG|CSHIFT}}
- ENCUTGW energy cutoff for response function
- ENCUTGWSOFT soft cutoff for Coulomb kernel
- ODDONLYGW and EVENONLYGW: reducing the -grid for the response functions
- LSELFENERGY: the frequency dependent self energy
- LWAVE: selfconsistent GW
- Recipe for GW calculations: G0W0
- Recipe for selfconsistent GW calculations: scGW
- Recipe for partially selfconsistent GW calculations: GW0
- Using the GW routines for the determination of frequency dependent dielectric matrix: DM
- scGW caveat
References
- ↑ M. Shishkin and G. Kresse, Phys. Rev. B 74, 035101 (2006).
- ↑ M. Shishkin and G. Kresse, Phys. Rev. B 75, 235102 (2007).
- ↑ F. Fuchs, J. Furthmüller, F. Bechstedt, M. Shishkin, and G. Kresse, Phys. Rev. B 76, 115109 (2007).
- ↑ M. Shishkin, M. Marsman, and G. Kresse, Phys. Rev. Lett. 99, 246403 (2007).