Computational and Theoretical Materials Physics 计算与理论材料物理 (PHY)

Area of Research
研究方向

The “Computational and theoretical materials physics” which we intend to develop in this project includes new theories and computational approaches needed to study condensed matter and advanced materials, as well as their applications.

Specifically, computational optimization methods will be explored to improve our ability to determine optimum solid-state structures, based both on total-energy calculations and on fitting structural parameters to experimental data (from low-energy electron diffraction and scanning-tunneling microscopy). In particular, the focus will be on the difficult but extremely important task of finding the “global” optimum, as opposed to the relatively easy goal of finding a “local” optimum.

The optical, transport and spintronic characteristics of materials, nanostructures and nanodevices will be investigated in this project with various theoretical techniques with the aim to optimize these characteristics for various applications. Techniques which will be used include quantum mechanics, classical and quantum transport theories and many-body Green’s function technique.

Also developed in this project will be multiscale modeling of materials properties and applications, combining the approaches of atomistic theory and continuum theory. The systems to be studied include nanomaterials and molecular materials as well their electronic and sensing devices. The goal is to provide prediction, interpretation and design to experiments, the focus will be on reliable calculations of materials’ mechanical properties, thermal properties, electrical properties, optical properties, et. The computational approaches used include density functional theory, tight-binding method, finite element method, etc., as well as new methods to be developed based on these well-known approaches.

计算与理论材料物理项目的研究方向包括：固体物理和材料科学研究中的理论计算方法及其应用。研究内容之一是借助于分子仿真中的几何结构优化方法，从理论上去探索和研究固体材料的最优化结构即能量最低结构。研究内容之二是对固体材料，纳米结构及纳米器件的物理性能 (包括光学、传输及自旋电子等特性)，其物理原理及其应用亦会作出深入的研究。研究内容之三是多尺度材料性质及应用的模拟 (包括材料和器件，如纳米及分子材料和用他们制备的电子及传感器件)。

Project Team Members
师资队伍