Development and application of first-principles molecular dynamics method by using a relativistic pseudopotential.

我们发展了包含几乎所有相对论效应的赝势，并将它们安装到第一性原理分子动力学方法中。此外，我们还应用计算程序研究了电场对磁性各向异性的影响以及半导体表面的Rashba效应，这将在自旋电子学应用中发挥重要作用。结果证明，所开发的计算代码为新科学领域的研究提供了一个负责任的工具。

We have developed the pseudopotentials which includes almost all the relativistic effects and installed them to the first-principles molecular dynamics method. Moreover, we have applied the computational code to investigate electric field effects on magnetic anisotropy and Rashba's effects on the surfaces of semiconductors, which will play important roles in spin electronics applications. As the result, it was verified that the computational code developed has been found to provide a responsible tool for research in the new science field.