BSEPREC: Difference between revisions

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The timestep in the time-evolution calculation is inversely proportional to the maximum transition energy {{TAG|OMEGAMAX}} and the number of steps is inversely proportional to the broadening {{TAG|CSHIFT}}. Depending on the {{TAG|BSEPREC}}  stable these parameters are scaled depending on the precision tag {{TAG|BSEPREC}}.
The timestep in the time-evolution calculation is inversely proportional to the maximum transition energy {{TAG|OMEGAMAX}} and the number of steps is inversely proportional to the broadening {{TAG|CSHIFT}}. Depending on the {{TAG|BSEPREC}}  stable these parameters are scaled depending on the precision tag {{TAG|BSEPREC}}.


::{| cellpadding="5" cellspacing="0" border="1"
{| cellpadding="5" cellspacing="0" border="1"
! BSEPREC !! OMEGAMAX !! CSHIFT
! BSEPREC !! OMEGAMAX !! CSHIFT
|-
|-

Revision as of 11:56, 20 October 2023

BSEPREC = Low | Medium | High | Accurate
Default: BSEPREC = Medium 

Description: BSEPREC determines the precision of the time-evolution algorithm for solving the Bethe-Salpeter or Casida equations, i.e., the timestep and the number of steps.


The timestep in the time-evolution calculation is inversely proportional to the maximum transition energy OMEGAMAX and the number of steps is inversely proportional to the broadening CSHIFT. Depending on the BSEPREC stable these parameters are scaled depending on the precision tag BSEPREC.

BSEPREC OMEGAMAX CSHIFT
Accurate (a)
High (h)
Medium (m)
Low (l)

For example, the number of steps for BSEPREC = Low can be found via

Related tag and articles

IBSE, NBANDSV, NBANDSO, CSHIFT, OMEGAMAX, BSE calculations, Time-dependent density-functional theory calculations, Bethe-Salpeter equations


Examples that use this tag