Matrix Collection in Material Science

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

Contact

e-mail: hoshi__at__tottori-u.ac.jp (please replace __at__ by @)