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}} | |||
To this end, the electronic temperature is set with the k-point smearing parameter {{TAG|SIGMA}} in units of eV, e.g. a value of <math>\sigma=1 eV</math> corresponds to a electronic temperature of <math>T\approx 11 604 K</math>. | |||
{{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.}} | ||
== Related tags and articles == | == Related tags and articles == | ||
{{TAG|NOMEGA}}, | {{TAG|NOMEGA}}, | ||
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[[Category:INCAR tag]][[Category:Many-body perturbation theory]][[Category:GW]] [[Category:ACFDT]][[Category:Low-scaling GW and RPA | [[Category:INCAR tag]][[Category:Many-body perturbation theory]][[Category:GW]] [[Category:ACFDT]][[Category:Low-scaling GW and RPA]] | ||
Latest revision as of 06:29, 21 February 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] To this end, the electronic temperature is set with the k-point smearing parameter SIGMA in units of eV, e.g. a value of corresponds to a electronic temperature of .
| Warning: Can only be used in combination with Fermi smearing ISMEAR = -1. |
Related tags and articles
NOMEGA, NOMEGAPAR, NTAUPAR, ISMEAR