TY  - EJOU
AU  - Tsuruta, Kenji 

TI  - Hybrid Quantum/Classical Approaches of Nano- and Meta-Materials
T2  - The International Conference on Computational \& Experimental Engineering and Sciences

PY  - 2009
VL  - 13
IS  - 3
SN  - 1933-2815

AB  - Unique properties in artificially designed new materials are demonstrated via multiple-scale computational techniques. A density-functional/classical molecular-dynamics method is employed to investigate segregation dynamics of dopants in nanostructured ceramics/semiconductors. We also develop a classical electromagnetic simulation algorithm combining with an electronic-structure calculation for analysis on optical properties of meta-materials. We demonstrate that these novel algorithms are highly optimized for ultra-scale parallel computers.
KW  - 

DO  - 10.3970/icces.2009.013.063