This website is opened to distribute the open-source code FPSEID21 with copyright owned by AIST. The FPSEID21 is one of the first-principles codes which approximately calculates dynamics in condensed matters triggered by electronic excitation. This code was built by using codes developed by Drs. Osamu Sugino and Yoshiide Yoshimoto at Tokyo University, by Drs. Kenji Shiraishi and Atsushi Oshiyama at Nagoya University, by Dr. Takashi Nakayama at Chiba University, and by Dr. Mineo Saito at Kanazawa University who kindly agreed to open FPSEID21 to public with the MIT type license. In this website, package of source codes, manuals are available as well as some computational examples and related inputs and outputs. Please see the bottom of this page for downloading the source code, manual, and norm-conserving pseudopotentials with FPSEID21 format. Dr. Yoshiyuki Miyamoto
What's new
- 2024/11/30
- A new paper has been published using FPSEID21
Y. Miyamoto and T. Komatsu, "Laser-induced epoxide ring opening on graphene oxide leading to C-O single bonds; An ab initio prediction", CARBON, Vol. 233, 119847 (2024) https://doi.org/10.1016/j.carbon.2024.119847 - 2024/11/29
- New comments were added in manual for executing 'cg_exe' as that the lattice vectors A1-A3 should be given in the left-handed coordinates in the input file.
- 2024/06/28
- For the norm conserving pseudopotentiials within FPSEID21 format, new comments on P atom were added.
- 2024/03/25
- Manual addition in section of 'how to run "cg_exe" '. For 'Aurora' users, the "FORT" command in the job-script should be rewritten as "VE_FORT" for file I/O/ assignments. This is common in job-scripts for "sd_exe!" and "tddft_exe. "
- 2023/11/10
- A new page (see bottom) is open for pseudopotentials with FPSEID21 format
-Norm-conserving pseudopotentials are available for He, P, Ni, Zn, Ag, Pt, and Au atoms. Additional note for Al pseudopotentials. - 2023/08/16
- A paper using FPEID21 has been published
Y. Miyamoto, "Decay process of photoexcited divacancies in diamond studied by first-principles simulations", Phys. Rev. Materials, Vol. 7, 086002 (2023)DOI:10.1103/PhysRevMaterials.7.086002 - 2023/08/08
- FPSEID21has been able to use Cyberscience Center at Tohoku University. Please visit their website (Sorry in Japanese).
- 2023/7/21
- A manual for compiling was modified regarding usage of 'fftw package.'
- 2023/6/30
- A paper using FPSEID21 has been published
Y. Miyamoto, "Polarization Dependence of Laser-Induced Dynamics on Non-Flat Metal Surfaces: A Time-Dependent Density Functional Theory Approach", J. Phys. Chem. A, Vol. 127, 4338 (2023). DOI: 10.1021/acs.jpca.3c00189 - 2022/8/9
- A new page (see bottom) is open for pseudopotentials with FPSEID21 format
-Norm-conserving pseudopotentials are available for H, He, C, B, N, O, F, Al, Si, S, Cl, Ti, Cu, Ga, and Y atoms - 2022/8/2
- Started FPSEID21 Official site
-Norm-conserving pseudopotentials with specific data format for FPSEID21 are available for Si, and H
Inquiry
Advanced Power Electronic Research Center, AIST
Yoshiyuki Miyamoto
Centeral 2, 1-1-1, Umezono, Tsukuba, 305-8560, Japan
Email：yoshi-miyamoto*aist.go.jp（'*' should be regarded as '@'.）