XVIth International Workshop on
Quantum Systems in
Chemistry and Physics
QSCP logo Abstract
 Main | Registration | Abstract Submission | List of Registrants | List of Abstracts | Program 
Accommodation | Location and Access | Previous Workshops | ISTCP-VII | Photos
Oral presentations only. Posters only. Show all.

Representation of structure-property relationships in polymorphic systems
Koretaka Yuge
Department of Materials Science and Engineering, Kyoto University, Kyoto 606-8501, Japan
While structure-property relationships in crystals are fundamental prerequisite to design and optimize desirable materials, quantitative assessment for the relationships has been just beginning. Cluster expansion (CE) is one of the most successful approach based on ab-initio calculation to predict configurational scalar as well as tensor properties such as internal energy, bandgap, density of states, and elasticity. However, application of the current CE is essentially limited to the single lattice, which makes it really difficult to applying to the polymorphic systems.
Here we introduce variable lattice CE (VLCE)[1] enabling to treat multiple structures in a single Hamiltonian, which overcomes the limitation in CE. We demonstrate derivation, concept, and interpretation of the proposed VLCE, and show application to 2-dimensional system to search ground-state structure in polymorphs.

References
[1] K. Yuge, J. Phys.: Condens. Matter 22, 125402 (2010).


 Main | Registration | Abstract Submission | List of Registrants | List of Abstracts | Program 
Accommodation | Location and Access | Previous Workshops | ISTCP-VII | Photos