基本情報
Last Update:2021/03/05
公式サイト
ライセンス
GPL v3
| 利用環境 | Can be installed on PC Linux, Mac OS X, Hitachi SR16000, Fujitsu FX10, etc. Can be compiled on various Fortran compilers including GNU Fortran (gfortran), Intel Fortran (ifort), and XL Fortran (xlf90_r) |
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| 開発者 | Takeshi Nishimatsu（Institute for Materials Research, Tohoku University） |
| 対象となる物質・モデル | Ferroelectrics |
| 求められる物理量 | Physical characteristics of ferroelectrics, permittivity, phase transition, piezoelectric property, pyroelectricity, and electrocaloric effect |
| 手法 | Molecular dynamics method based on first-principles Hamiltonian |
| 並列化対応 | Parallel computing by MPI and OpenMP is supported. High-speed operating performance has been checked on SR16000. |
| 関連キーワード | |
| 文献 | ・Jaita Paul, Takeshi Nishimatsu, Yoshiyuki Kawazoe and Umesh V. Waghmare: "Ferroelectric phase transitions in ultrathin films of BaTiO3", Phys. Rev. Lett. 99, 077601 (2007). ・Takeshi Nishimatsu, Umesh V. Waghmare, Yoshiyuki Kawazoe and David Vanderbilt: "Fast molecular-dynamics simulation for ferroelectric thin-film capacitors using a first-principles effective Hamiltonian", Phys. Rev. B 78, 104104 (2008). ・Takeshi Nishimatsu, Kenta Aoyagi, Takanori Kiguchi, Toyohiko J. Konno, Yoshiyuki Kawazoe, Hiroshi Funakubo, Anil Kumar and Umesh V. Waghmare: "Molecular Dynamics Simulation of 90° Ferroelectric Domains in PbTiO3", J. Phys. Soc. Jpn. 81, 124702 (2012). |
| その他 | Very fast calculation of dipole–dipole mutual interactions using fast Fourier transform (FFT). The software can calculate bulk materials as well as perform simulations of ferroelectric thin film condensers. Compilation and development under different environments is made easy thanks to GNU Autotools. Developer's comments on feram (Japanese) Dipolar moments and ferroelectrics (Japanese) |