Practical guide to GW calculations: Difference between revisions
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Revision as of 11:44, 28 February 2011
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 CSHIFT
- ENCUTGW energy cutoff for response function
- ENCUTGWSOFT soft cutoff for Coulomb kernel
- ODDONLYGW and EVENONLYGW: reducing the [math]\displaystyle{ k }[/math]-grid for the response functions
- LSELFENERGY: the frequency dependent self energy
- LWAVE: selfconsistent GW
- G0W0 calculations: Recipe for G[math]\displaystyle{ _0 }[/math]W[math]\displaystyle{ _0 }[/math] calculations
- scGW calculations: Recipe for selfconsistent GW calculations
- GW0 calculations: Recipe for partially selfconsistent GW[math]\displaystyle{ _0 }[/math] calculations
- DM calculations with GW routines: Determination of the frequency dependent dielectric matrix (DM) using the GW routines
- scGW0 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).