Practical guide to GW calculations: Difference between revisions
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* {{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 | ||
* {{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 | ||
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* {{TAG|LSELFENERGY}}: the frequency dependent self energy | * {{TAG|LSELFENERGY}}: the frequency dependent self energy | ||
* {{TAG|LWAVE}}: selfconsistent {{FILE|GW}} | * {{TAG|LWAVE}}: selfconsistent {{FILE|GW}} | ||
* Recipe for G<math>_0</math>W<math>_0</math> calculations | * {{FILE|G0W0 calculations}}: Recipe for G<math>_0</math>W<math>_0</math> calculations | ||
* {{FILE|scGW calculations}}: Recipe for selfconsistent {{FILE|GW}} calculations | |||
* {{FILE|GW0 calculations}}: Recipe for partially selfconsistent GW<math>_0</math> calculations | |||
* | * {{FILE|DM calculations with GW routines}}: Determination of the frequency dependent dielectric matrix (DM) using the {{FILE|GW}} routines | ||
* | * {{FILE|scGW0 caveat}} | ||
== References == | == References == | ||
Revision as of 10:46, 23 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 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
- G0W0 calculations: Recipe for GW calculations
- scGW calculations: Recipe for selfconsistent GW calculations
- GW0 calculations: Recipe for partially selfconsistent GW 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).