LFINITE TEMPERATURE: Difference between revisions

Revision as of 14:48, 20 December 2021

LFINITE_TEMPERATURE = [logical]
Default: LFINITE_TEMPERATURE = .FALSE.

Description: LFINITE_TEMPERATURE switches on the finite-temperature formalism of many-body perturbation theory for adiabatic-connection-fluctuation-dissipation-theorem (ACFDT)/GW calculations.

This feature is available as of VASP.6.1.0 for ACFDT/random-phase-approximation (RPA), i.e., ALGO=ACFDT, ACFDTR, ACFDTRK, and low-scaling GW calculations, i.e., ALGO=G0W0R, G0W0RK. For LFINITE_TEMPERATURE=.TRUE., a compressed Matsubara-frequency grid is used (instead of the zero-temperature formalism of many-body perturbation theory). This allows for GW and RPA calculations for metallic systems ^[1].

Warning: This must be used in combination with Fermi smearing set by ISMEAR = -1.

Related Tags and Sections

NOMEGA, NOMEGAPAR, NTAUPAR, ISMEAR

↑ M. Kaltak and G. Kresse, Phys. Rev. B. 101, 205145 (2020).

[Kaltak:PRB:2020-1] M. Kaltak and G. Kresse, Phys. Rev. B. 101, 205145 (2020).

[1]

@@ Line 1: / Line 1: @@
 {{TAGDEF|LFINITE_TEMPERATURE|[logical]|.FALSE.}}
-Description: {{TAG|LFINITE_TEMPERATURE}} determines whether the finite- or or zero-temperature formalism of many-body perturbation theory is used for ACFDT/GW calculations.
+Description: {{TAG|LFINITE_TEMPERATURE}} switches on the finite-temperature formalism of many-body perturbation theory for adiabatic-connection-fluctuation-dissipation-theorem (ACFDT)/GW calculations.
 ----
-This feature is available as of VASP.6.1.0 for ACFDT/RPA ({{TAGBL|ALGO}}=ACFDT[R|RK]) and low-scaling [[GW calculations]] (e.g. {{TAGBL|ALGO}}=G0W0R[K]). For {{TAGBL|LFINITE_TEMPERATURE}}=.TRUE., a compressed Matsubara frequency grid is used and allows for GW and RPA calculations for metallic systems.{{cite|Kaltak:PRB:2020}}
+This feature is available as of VASP.6.1.0 for ACFDT/random-phase-approximation (RPA), i.e., {{TAG|ALGO}}=ACFDT, ACFDTR, ACFDTRK, and low-scaling [[GW calculations]], i.e., {{TAG|ALGO}}=G0W0R, G0W0RK. For {{TAG|LFINITE_TEMPERATURE}}=.TRUE., a compressed Matsubara-frequency grid is used (instead of the zero-temperature formalism of many-body perturbation theory). This allows for GW and RPA calculations for metallic systems {{cite|Kaltak:PRB:2020}}.
+{{NB|warning|This must be used in combination with Fermi smearing set by {{TAG|ISMEAR}} {{=}} -1.}}
-This must be used in combination with Fermi smearing, that is {{TAG|ISMEAR}} = -1.
 == Related Tags and Sections ==