[20p-W631-1~8] New trends in computational materials science -Molecular electronics and bioelectronics

[20p-W631-8] First principles theoretical prediction of device function and its application to the material design - Some examples of non-equilibrium transport properties -

〇Yoshihiro Asai¹ (1.AIST CD-FMat)

Keywords:Computational simulation,Materials Informatics,Non-equilibrium transport

First principles theoretical prediction of thermodynamic stability of alloys is highly reliable. Its power has emerged clearly in the informatics study for the materials design. However, there still remain examples where direct theoretical prediction of material function is not yet easy. The situation has been improved gradually accompanying theoretical developments. Examples may be found in the non-equilibrium transport properties such like the electric and the thermal conductances. In this talk, I will describe recent development of the atomistic simulation of these devices and its applications to the functional materials design. It will start from the basic theory and end up with some application examples. General reviews of the concept of the computational functional materials design will be included in the beginning of my talk.