LFINITE TEMPERATURE: Difference between revisions
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Description: {{TAG|LFINITE_TEMPERATURE}} switches on the finite-temperature formalism of many-body perturbation theory for adiabatic-connection-fluctuation-dissipation-theorem (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. | ||
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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}}=EVGW0R, GWR[K]. 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}}. | 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}}=EVGW0R, GWR[K]. For {{TAG|LFINITE_TEMPERATURE}}=.TRUE., a compressed [[Matsubara_formalism|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|Can only be used in combination with Fermi smearing {{TAG|ISMEAR}} {{=}} -1.}} | {{NB|warning|Can only be used in combination with Fermi smearing {{TAG|ISMEAR}} {{=}} -1.}} | ||
Revision as of 13:39, 19 January 2024
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=EVGW0R, GWR[K]. 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: Can only be used in combination with Fermi smearing ISMEAR = -1. |
Related tags and articles
NOMEGA, NOMEGAPAR, NTAUPAR, ISMEAR