sim-trhepd-rheed --全反射高能正电子衍射（TRHEPD）和反射高能电子衍射（RHEED）开源模拟器
sim-trhepd-rheed -- Open-source simulator of total-reflection high-energy positron diffraction (TRHEPD) and reflection high-energy electron diffraction (RHEED)
摘要：
本文报道了一个开源的全反射高能正电子衍射（TRHEPD）和反射高能电子衍射（RHEED）实验模拟器SIM-TRHEPD-RHEED（STR），该模拟器用于材料原子尺度表面结构的测定。STR模拟器用于分析实验衍射数据，通过求解正电子或电子波函数的动力学量子衍射理论的偏微分方程来模拟来自给定试表面结构的摇摆曲线。使用所获得的表面结构，可以通过第一性原理计算来评估电子结构和其他物理量。为此，还开发了一个实用软件，以便使用Quantum ESTEGO套件实现第一性原理计算。
英文摘要：
The present paper reports sim-trhepd-rheed (STR), an open-source simulator of total-reflection high-energy positron diffraction (TRHEPD) and reflection high-energy electron diffraction (RHEED) experiments which are used for atom-scale surface structure determination of a material. The STR simulator is used for the analysis of experimental diffraction data by simulating the rocking curve from a given trial surface structure by solving the partial differential equation of the dynamical quantum diffraction theory for positron or electron wavefunctions. Using the obtained surface structure, electronic structure, and other physical quantities can be evaluated through first-principles calculations. For this purpose, a utility software was also developed in order to realize a first principles calculation with the Quantum ESPRESSO suite.
机构、总结、中文摘要均由AI分析而来，可能存在错误，请以论文正文为准。
