数学与系统科学研究院

计算数学所学术报告

报告人：        Shaoqing Wang

Institute of Metal Research, Chinese Academy of Sciences, China

报告题目: Application of Density-Functional Theory to the Study of Mechanical Properties of Solids

Abstract: Density-functional theory (DFT) is considered as a powerful method for calculating the ground-state total energy and electron density of a quantum system. It is one of the most successful quantum mechanical resolutions to the problem of many-body electronic structure calculations of molecular and condensed matter systems. The demands for materials with special properties are constantly increasing with the rapid technological developments, nowadays. DFT calculation has opened a new way to study properties of materials from first-principles. The computational implementations of DFT together with the modern theory of solid state physics allow researcher to obtain reliable results for thermodynamic, mechanical, electrical and magnetic properties of metals, semiconductors or insulators without any adjustable parameters fitted to the experiment. Hence, computational design of materials is becoming reality. In this talk, I will give a brief introduction of DFT theory, its idea, principle, significance and computational realizations. Some of our recent research achievements using DFT calculation in theoretical studies of structure stability, elastic and lattice vibration properties of solids are also going to be presented.

报告时间:2005年3月31日  下午4：00-5:00

报告地点：科技综合楼三层报告厅