[salmon-user:00308] Re: Question about time evolution of external electric field
Mitsuharu UEMOTO
Thank you for your interest in our code.
The phenomenon you pointed out is a straightforward effect representing changes in the direction of molecular polarization irradiating the different electromagnetic fields.
The multiscale calculation is coupled simulations of electromagnetic fields and electronic systems, allowing for the computation of light pulses propagating a uniform material. This calculation also takes account of the generation of the electromagnetic waves by induced polarization of molecules. Specifically, when the molecular orientation changes, the induced polarization direction is reflected in the electromagnetic field, propagating to adjacent cells and altering the electric field amplitude within each cell. The SALMON code includes such effects in its “external electric field” of output; the same effect also appears in the forces acting on the molecules.
Sincerely,
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Mitsuharu UEMOTO (Assist.Prof. / Ph.D.)
E-mail: uem...@eedept.kobe-u.ac.jp Phone: 078-803-6497
Department of Electrical and Electronic Engineering,
Graduate School of Engineering, Kobe University
植本光治（うえもとみつはる）
神戸大学大学院工学研究科電気電子工学専攻
〒６５７ー８５０１ 神戸市灘区六甲台町１−１
________________________________________
差出人: 三浦 遥斗 <t232...@st.yamagata-u.ac.jp>
送信日時: 2024年11月11日 13:43
宛先: salmo...@salmon-tddft.jp
件名: [salmon-user:00307] Question about time evolution of external electric field
Dear salmon users and developers
My name is Haruto Miura ,and I'm a graduate student in the school of Science and Engineering at Yamagata university.
I am performing multiscale calculations based on Exercise 7. In a previous inquiry, I was informed that these calculations assume a uniform electromagnetic field, considering the dipole approximation. I attempted to check the angle dependence of the force magnitude on each atom by changing the molecular orientation. However, when I compared the time evolution of the external electric field in Si_m/mxxxxxx/Si_rt.data for each orientation, the values turned out to be different. Since I only changed the molecular orientation, I expected that only the force magnitude on each atom would vary, while the time evolution of the external electric field would remain the same. Is my understanding incorrect? I will attach the code I am using to this email.
Best regards,
Haruto Miura.
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山形大学院 理工学研究科 情報・エレクトロニクス専攻
23522904 三浦 遥斗
t232...@st.yamagata-u.ac.jp<mailto:t23...@st.yamagata-u.ac.jp>
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三浦 遥斗
三浦 遥斗
UEMOTO(mobile)
(Due to an issue with the mailing list, I am replying from a different
address this time.)
> If the electromagnetic field induced by polarization is also included in E_ext, can the values of E_tot and E_ext in the rt.data be the same?
field (E_ext) and the total electric field (E_tot) represent the same
information.
In older versions of the program, we used a calculation method known
as the "longitudinal boundary condition."
In that generation of the program, the external electric field, the
screening electric field caused by induced polarization, and their
total electric field were calculated separately.
However, in the current "transverse boundary condition" approach, both
E_tot and E_ext represent the effective electric field amplitude
acting on the electrons within the matters.
Best regards,
Sincerely,
----
Mitsuharu UEMOTO (Assist.Prof. / Ph.D.)
E-mail: uem...@eedept.kobe-u.ac.jp Phone: 078-803-6497
Department of Electrical and Electronic Engineering,
Graduate School of Engineering, Kobe University
植本光治（うえもとみつはる）
神戸大学大学院工学研究科電気電子工学専攻
〒６５７ー８５０１ 神戸市灘区六甲台町１−１