[salmon-user:00352] SBE calculation with norder_correction greater than zero.

[MUHAMMAD UMAR FAROOQ]

Dear SALMON users,

                     I've noticed unusual results while calculating the SBE in the latest  SALMON version (v.2.2.2); the excitation energy becomes negative when using norder_correction > 0.  In other words, with respect to the ground state, the system lowered its energy under the external field at some point in time.  

Although it is just a transient state, and the final excitation energy is still +ve, does it numerically make sense? Besides that, as this excitation energy is connected to the total current, the current calculation for norder_correction = 1, 2 is reliable?   

I have attached the results for your review. 

Thank you.

Best regards,  

MUHAMMAD UMAR FAROOQ

Southern University of Science and Technology
School of Science Department of Physics

 

[Otobe Tomohito]

Dear Dr. Farooq

 

Thank you for your question.

 

Actually, the higher order correction for the SBE is not official, yet.

I recommend norder_corretion=0 in present version.

Please wait for the official announcement of new SBE.

Best,

 

乙部 智仁

 

Tomohito Otobe

 

Senior Principal Researcher

Kansai Photon Science Institute (KPSI)

National Institutes for Quantum Science and Technology (QST)

 

otobe.t...@qst.go.jp

+81-774-80-8899

 

 

 

差出人: MUHAMMAD UMAR FAROOQ <faro...@sustech.edu.cn>
日付: 水曜日, 2025年6月11日 23:29
宛先: salmon-user <salmo...@salmon-tddft.jp>
件名: [salmon-user:00352] SBE calculation with norder_correction greater than zero.