Matrix Collection in Material Science
takeohoshi / Matrix Collection in Material Science
概要
Collection of sparse Hamiltonian matrices that appears in material science, such as electronic structure and quantum lattice models. Several data sets contain eigenvalues and eigenvectors, as well as the matrix data.
- URL
- https://isspns-gitlab.issp.u-tokyo.ac.jp/takeohoshi/matrix-collection-in-material-science
- 著者
- Takeo Hoshi, Kazuyoshi Yoshimi
- ライセンス
- CC BY 4.0
- カテゴリ
- 電子状態計算（固体物理）, 電子状態計算（量子化学）, 強相関電子系・有効模型
- 関連ソフトウェア
- EigenKernel, ELSES, HΦ, Kω (リンク先: PASUMS ソフトウェアカタログ)
- 連絡先
- hoshi.takeo__at__nifs.ac.jp (__at__ を @ に置き換えてください。)
README
Matrix Collection in Material Science
About
Collection of sparse Hamiltonian matrices that appears in material science, such as electronic structure and quantum lattice models. Several data sets contain eigenvalues and eigenvectors, as well as the matrix data. Data set for electronic structure calculations in the generalized eigenvalue problems contain the overlap matrices, as well. The matrix data sets are stored as the Matrix-Market format (xxxx.mtx) [1].
The present matrix collection was built, in order to enhance
the interdiciplenary research between material science and numerical linear algebra,
in particular, with sparse matrix (Krylov subspace) solvers,
since matrix properties, such as sparsicity and eigenvalue distribution,
stem from material science and governs the efficiency of solver.
The data sets in the /data/elses/ directory are imported from ELSES matrix library [2] by Takeo Hoshi, the owner of ELSES matrix library. If you use these data sets in a publication, please cite the reference [3].
The data sets in the /data/hphi/ directory are generated by HPhi [4].
If you use these data sets in a publication, please cite the reference [4].
[1] https://math.nist.gov/MatrixMarket/index.html.
[2] http://www.elses.jp/matrix/
[3] T. Hoshi et al, Japan J. Indust. Appl. Math. 36, 685–698 (2019); https://doi.org/10.1007/s13160-019-00358-2
[4] M. Kawamura, et al., Comp. Phys. Commun. 217, 180-192 (2027); https://doi.org/10.1016/j.cpc.2017.04.006
License
- Data base : CC BY 4.0
Developers
- Takeo Hoshi (Tottori University)
- Kazuyoshi Yoshimi (Institute for Solid State Physics)
Usage
The usage of the data sets in /data/elses/ is explained in the document file document_ELSES_Matrix_Library.pdf in the /doc/ directory.
The usage of the data sets in /data/hpi/ is explained in the README.md file on the data set directory, such as /data/hpi/komega_paper/README.md.
Folder structure
- License
- README.md
- docs
- data
- software_name
- dataset_name
- README
- xxxx.mtx
- dataset_name
- software_name
Contact
e-mail: hoshi__at__tottori-u.ac.jp (please replace __at__ by @)
出典: https://isspns-gitlab.issp.u-tokyo.ac.jp/takeohoshi/matrix-collection-in-material-science の README