基本情報
Last Update:2021/03/06
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GPL version 3
| 利用環境 | Requires Fortran90 (e.g., intel Fortran) and MPI (e.g., OpenMPI) Tested in UNIX systems Use of OpenMP is recommended LAPACK |
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| 開発者 | Yoshihide Yoshimoto (Graduate School of Information Science and Technology, University of Tokyo), Jun Yamauchi (School of Science and Technology, Keio University), Kanako Yoshizawa (The Institute for Solid State Physics, The University of Tokyo） |
| 対象となる物質・モデル | Atomic and molecular systems; solids (metals, semiconductors, oxides, surfaces, and interfaces) |
| 求められる物理量 | Total energy, eigenenergy, charge density distribution, spin polarization distribution, wave function, force acting on atoms, stress on cells, projected DOS, band dispersion, STM image, stable structure (atomic position and lattice constant), molecular dynamics, spontaneous electric polarization, spin orbit coupling, and non collinear magnetism. |
| 手法 | Density functional theory methods (LDA, LSDA, GGA, hybrid), ultra-soft pseudo potential method and plane wave basis, diagonalization of repeated wave functions, ESM method (by Otani and Sugino), and maximally localized Wannier functions. |
| 並列化対応 | Parallel computing by MPI and OpenMP is supported. Calculation of hybrid functionals by GPGPU is supported. |
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| その他 | The application’s greatest appealGood parallelization efficiency through the use of OpenMP, MPI, and GPU. Hybrid functional supports GPGPU. A GUI-based input and output support tool (TAPIOCA) can be used. Visualization is done using OpenDX. Japanese user manual is available.Link (Download)Official site for xTAPP: http://xtapp.cp.is.s.u-tokyo.ac.jp/ Pseudo potential dataset also now available for download |