exciton residual from two different methods
Posted: Fri Sep 22, 2023 2:51 am
Dear develpoer
I tried to calculate exciton strength using yanbopy in two different ways:
1. l_residual*r_residual
2. starting from exciton eigenvector and IP dipole using formula abs(\Sigma_kcv A_kcv&\lambda d_cvk)**2
I got quite consistent results using both approaches, the relative strength of exciton is the same, however strength obtained using this two methods differ by an overall factor of 1E10 for all exciton state. So I suppose it is because of the different unit . However, since strength is in unit of the of area (I suppose). If the former method adpot international unit, while the latter adpot ang. The overall factor should be 1E20 instead of 1E10. This confuses me. What is the possible origin of the factor 1E10? What units these two methods adopt respectively?
I tried to calculate exciton strength using yanbopy in two different ways:
1. l_residual*r_residual
2. starting from exciton eigenvector and IP dipole using formula abs(\Sigma_kcv A_kcv&\lambda d_cvk)**2
I got quite consistent results using both approaches, the relative strength of exciton is the same, however strength obtained using this two methods differ by an overall factor of 1E10 for all exciton state. So I suppose it is because of the different unit . However, since strength is in unit of the of area (I suppose). If the former method adpot international unit, while the latter adpot ang. The overall factor should be 1E20 instead of 1E10. This confuses me. What is the possible origin of the factor 1E10? What units these two methods adopt respectively?