[salmon-user:00303] About Calculation Conditions
三浦 遥斗
Yamada Shunsuke
Dear Miura-san,
Thank you for sharing your input file. I checked it out and wrote some comments as follows:
・Incident direction: Positive x-axis
Yes, that’s right.
・Type of incident wave: Left-handed circularly polarized light
Yes, that’s right. It is the circularly polarized light in the yz plane.
・Distance between the origin of the incident wave and the material: 100 nm
That distance is equal to zero. At t=0, the front end of the incident pulse is located at the front surface of the material region.
(nxvacl_m = 1000 means that the number of grid points in the vacuum region from the front surface to the absorbing boundary is equal to 1000. Because of the absorbing boundary conditions, this parameter does not affect much on the calculation results.)
・Thickness of the thin film: 250 nm
Yes, that’s right.
(thickness = nx_m * hx_m = 10 * 250 Å = 250 nm)
・Boundary conditions in the x-direction: Absorbing boundary conditions
Yes, that’s right.
(For example, boundary_em(1,1) = 'abc' means the absorbing boundary condition for the Maxwell equations at the left end of the 1D grid along the x-direction.)
・Boundary conditions in the y and z-directions: Periodic boundary conditions
When specifying ny_m = 1 and nz_m = 1, the Maxwell equations are solved on the 1D grid along the x-axis. For the y and z-directions, there is no boundary.
・D-alanine molecules are aligned in the same orientation within the 250 nm thin film, as specified by the coordinates in atomic_coor.
Yes, that’s right.
Sincerely,
Shunsuke
差出人:
三浦
遥斗 <t232...@st.yamagata-u.ac.jp>
日付:
日曜日, 2024年6月30日
20:47
宛先:
salmo...@salmon-tddft.jp <salmo...@salmon-tddft.jp>
件名:
[salmon-user:00303] About Calculation Conditions