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报告人: 厦门大学物理系，朱梓忠教授
报告题目: The first-principles calculations of the Physical Properties of Materials
报告时间: 2011年12月1日，星期四下午16:00 - 17:00
报告地点: B703
报告摘要:
First, we will introduce three 'fundamental' equations currently employed in the field of computational materials science, i.e., the Kohn-Sham equation, the MD's equation (the Newton's eq. of motion) and the Car-Parrinello equation. We will then present our studies on the computation of physical properties of a variety of materials, by using the three equations. The examples of our study cover the structural, electronic and magnetic properties of 1-dimensional atomic chains and nanowires, 2-dimensional cluster depositions on surfaces and 3-dimensional materials such as the electrodes for lithium ion batteries.
In addition (maybe more importantly), I will present a difficult mathematical problem I encountered. The solve of the problem should be of 'great' significance, I think.