| AVS 60th International Symposium and Exhibition | |
| Accelerating Materials Discovery for Global Competitiveness Focus Topic | Thursday Sessions |
| Session MG-ThA |
| Session: | Theory, Computation and Data-Enabled Scientific Discovery |
| Presenter: | M. Klintenberg, Uppsala University, Sweden |
| Correspondent: | Click to Email |
The Electronic Structure Project (ESP/ELSA)[1-3] is an initiative that dates back to 2001 [4,5] and today contain tens of thousands of materials that have been investigated using robust and high accuracy electronic structure methods (all-electron full-potential linear muffin-tin orbital approach, FP-LMTO). A short history of the project, the present capabilities of ESP/ELSA including some examples of successful studies using ESP as well as future developments and outlook will be presented.
[1] http://www.materialsgenome.se (re-directed to http://gurka.fysik.uu.se/esp).
[2] A high accuracy fermi-surface database can be found at http://gurka.fysik.uu.se/esp-fs
[3] "Data mining and accelerated electronic structure theory as a tool in the search for new functional materials", C. Ortiz, O. Eriksson and M. Klintenberg. Comput. Mater. Sci. 44, 1042-1049 (2009)
[4] "A systematic search for new scintillators using electronic structure calculations", M. Klintenberg, S. E. Derenzo and M. J. Weber, Nanotech, 2, 427 (2002). Technical Proceedings of the 2002 International Conference on Computational Nanoscience and Nanotechnology, http://www.nsti.org/procs/ICCN2002/16/W62.11
[5] "Potential new scintillators identified by electronic structure calculations", M. Klintenberg, S. E. Derenzo and M. J. Weber, Nucl. Inst. Meth. A, 486, 298 (2002), http://www.sciencedirect.com/science/article/pii/S0168900202007234