Computer-aided design of functional materials for optoelectronic application

今天，有限元模拟在工程中经常用于各种设计方案的分析。然而，计算机模拟在探索新材料方面的作用往往限于解释实验观察结果，而不是促进发现具有针对特定应用而量身定做的特性的材料。计算机辅助材料设计方法的成功依赖于理论的能力，即从基本原理出发，将新化合物的原子结构与其性质联系起来，即理想情况下，无需任何先验经验知识。拟议的研究计划旨在促进量子力学方法的发展，以模拟和发明用于广泛光电子应用(激光、太阳能电池、发光二极管等)的新型功能材料。

Today finite element simulations are routinely used in engineering for analysis of various design alternatives. However, the role of computer modelling in exploration of novel materials is often limited to interpretation of experimental observations rather than facilitation the discovery of materials with properties tailored to specific applications. The success of a computer-aided material design approach relies on an ability of the theory to relate the atomic structure of novel compounds to their properties from first principles, i.e., ideally without any prior empirical knowledge. The proposed research program aims at advancement of quantum-mechanical approaches to the simulation and invention of novel functional materials for a broad spectrum of optoelectronic applications (lasers, solar cells, light emitting diodes, etc.).