Parallel Algorithm Development for Semiconductor Simulations

我们对开发计算材料科学的高效并行算法感兴趣。特别是，我们打算在包含弹性自由度的广义晶格气体模型的蒙特卡罗模拟框架下继续进行半导体合金的研究。从基础研究和潜在的技术应用的角度来看，这个材料研究项目都很有趣，应该扩展到研究表面重建、外展膜的行为和电子结构。目前仿真程序已经完全矢量化，需要对其进行修改，使算法适合使用“并行虚拟机”软件进行并行处理。

We are interested in developing efficient parallel algorithms for computational materials science. In particular, we intend to continue ongoing research on semiconductor alloys in the framework of Monte Carlo simulations of a generalized lattice gas model including elastic degrees of freedom. This materials research project, which is interesting both from the point of view of fundamental research, as well as with respect to potential technological applications, shall be extended in order to study surface reconstruction, the behavior of expitaxial films, and electronic structure. The simulation program, which presently is fully vectorized, shall be modified in order to make the algorithm suitable for parallel processing using the "parallel virtual machine" software.