Computational Materials Design
1.Introduction The development of the basic technology strongly relies on the physical science as well as materials science.In order to respond the ever-inereasing demand for materials with required properties and functionalities,methods free from energy consumption and environmental problems are necessary.One of the most powerful methods that meet this requirement is computational materials design (CMD).CMD is the method that synthesizes new materials at a virtual laboratory in a computer.The key machinery of this process is called computational materials design engine.The computational materials design engine composed of a three-step iteration cycle.The first step is a quantum simulation, the second one is the step finding a mechanism behind, and the last one is a guess of new systems.These steps are iterated until finally we fred a new material that possesses the required properties.In such a way we can solve the inverse problem of quantum simulations: Namely, given properties,we predict a material that exhibits the desired properties. Note that, the quantum simulation merely predicts properties of given material. In the following,we give an example of CMD to illustrate the way it works.
quantum simulation first-principles electronic structure calculation computational materials design density functional theory
Hisazumi Akai Masako Ogura
Department of Physics,Graduate School of Science,Osaka University 1-1 Machikaneyama,Toyonaka 560-0043,Japan
国际会议
江苏镇江
英文
25-26
2008-10-15（万方平台首次上网日期，不代表论文的发表时间）