Practical guide to GW calculations: Difference between revisions

From VASP Wiki
VisualWikitext
m (moved Frequency dependent GW calculations to GW over redirect: revert)
No edit summary
Line 1: Line 1:
Available as of VASP.5.X. For details on the implementation and use of the {{FILE|GW}} routines we recommend the following references: Ref. <ref name="shishkin-PRB74"/>, <ref name="shishkin-PRB75"/>, <ref name="fuchs-PRB76"/>, <ref name="shishkin-PRL99"/>.
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.''<ref name="shishkin-PRB74"/><ref name="shishkin-PRB75"/><ref name="shishkin-PRL99"/> and Fuchs ''et al.''<ref name="fuchs-PRB76"/>  


----
== Related Tags and Sections ==
Subsections


* {{TAG|ALGO}} for response functions and {{FILE|GW}} calculations
* {{TAG|ALGO}} for response functions and ''GW'' calculations
* {{TAG|LMAXFOCKAE}}
* {{TAG|LMAXFOCKAE}}
* {{TAG|NOMEGA}}, {{TAG|NOMEGAR}} number of frequency points
* {{TAG|NOMEGA}}, {{TAG|NOMEGAR}} number of frequency points
Line 11: Line 10:
* {{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 <math>k</math>-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
* {{TAG|LWAVE}}: selfconsistent {{FILE|GW}}
* {{TAG|LWAVE}}: selfconsistent ''GW''
* {{FILE|G0W0 calculations}}: Recipe for G<math>_0</math>W<math>_0</math> calculations  
* [[G0W0 calculations]]: Recipe for ''G''<sub>0</sub>''W''<sub>0</sub> calculations  
* {{FILE|scGW calculations}}: Recipe for selfconsistent {{FILE|GW}} calculations
* [[scGW calculations]]: Recipe for selfconsistent ''GW'' calculations
* {{FILE|GW0 calculations}}: Recipe for partially selfconsistent GW<math>_0</math> calculations
* [[GW0 calculations]]: Recipe for partially selfconsistent ''GW''<sub>0</sub> calculations
* {{FILE|DM calculations with GW routines}}: Determination of the frequency dependent dielectric matrix (DM) using the {{FILE|GW}} routines
* [[DM calculations with GW routines]]: Determination of the frequency dependent dielectric matrix (DM) using the ''GW'' routines
* {{FILE|scGW0 caveat}}
* [[scGW0 caveat]]


== References ==
== References ==
Line 24: Line 23:
<ref name="shishkin-PRB74">[http://link.aps.org/doi/10.1103/PhysRevB.74.035101 M. Shishkin and G. Kresse, Phys. Rev. B 74, 035101 (2006).]</ref>
<ref name="shishkin-PRB74">[http://link.aps.org/doi/10.1103/PhysRevB.74.035101 M. Shishkin and G. Kresse, Phys. Rev. B 74, 035101 (2006).]</ref>
<ref name="shishkin-PRB75">[http://link.aps.org/doi/10.1103/PhysRevB.75.235102 M. Shishkin and G. Kresse, Phys. Rev. B 75, 235102 (2007).]</ref>
<ref name="shishkin-PRB75">[http://link.aps.org/doi/10.1103/PhysRevB.75.235102 M. Shishkin and G. Kresse, Phys. Rev. B 75, 235102 (2007).]</ref>
<ref name="shishkin-PRL99">[http://link.aps.org/doi/10.1103/PhysRevLett.99.246403 M. Shishkin, M. Marsman, and G. Kresse, Phys. Rev. Lett. 99, 246403 (2007).]</ref>
<ref name="fuchs-PRB76">[http://link.aps.org/doi/10.1103/PhysRevB.76.115109 F. Fuchs, J. Furthmüller, F. Bechstedt, M. Shishkin, and G. Kresse, Phys. Rev. B 76, 115109 (2007).]</ref>
<ref name="fuchs-PRB76">[http://link.aps.org/doi/10.1103/PhysRevB.76.115109 F. Fuchs, J. Furthmüller, F. Bechstedt, M. Shishkin, and G. Kresse, Phys. Rev. B 76, 115109 (2007).]</ref>
<ref name="shishkin-PRL99">[http://link.aps.org/doi/10.1103/PhysRevLett.99.246403 M. Shishkin, M. Marsman, and G. Kresse, Phys. Rev. Lett. 99, 246403 (2007).]</ref>
</references>
</references>
----
----
[[The_VASP_Manual|Howto's]]
 
[[Category:VASP]][[Category:GW calculations]]
[[Category:VASP]][[Category:GW calculations]]

Revision as of 12:00, 28 February 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]

Related Tags and Sections

References

  1. ↑ M. Shishkin and G. Kresse, Phys. Rev. B 74, 035101 (2006).
  2. ↑ M. Shishkin and G. Kresse, Phys. Rev. B 75, 235102 (2007).
  3. ↑ M. Shishkin, M. Marsman, and G. Kresse, Phys. Rev. Lett. 99, 246403 (2007).
  4. ↑ F. Fuchs, J. Furthmüller, F. Bechstedt, M. Shishkin, and G. Kresse, Phys. Rev. B 76, 115109 (2007).
Retrieved from "https://www.vasp.at/wiki/index.php?title=Practical_guide_to_GW_calculations&oldid=564"