百万原子电子结构和器件的Peta级计算机计算
Million Atom Electronic Structure and Device Calculations on Peta-Scale Computers
摘要：
半导体器件被缩小到组成材料不再被认为是连续的水平。为了解释原子随机性、表面效应和量子力学效应，需要追求原子建模方法。纳电子建模工具NEMO 3-D包含了经验的$sp^{3}s^{*}$和$sp^{3}d^{5}s^{*}$紧束缚模型，并考虑了应变，成功地模拟了各种半导体材料体系，满足了这一要求。然而，在计算上，NEMO 3-D需要显著的改进来利用不断增加的处理器供应。本文介绍了新的建模工具OMEN 3-D，并讨论了其主要的计算改进，3-D区域分解和多级并行。作为一个特色的应用程序，一个全三维并行薛定谔-泊松求解器和它的应用程序来计算硅中的$δ$掺杂磷（P）层的能带结构。杂质带由于施主离子电位计算。
英文摘要：
Semiconductor devices are scaled down to the level which constituent materials are no longer considered continuous. To account for atomistic randomness, surface effects and quantum mechanical effects, an atomistic modeling approach needs to be pursued. The Nanoelectronic Modeling Tool (NEMO 3-D) has satisfied the requirement by including emprical $sp^{3}s^{*}$ and $sp^{3}d^{5}s^{*}$ tight binding models and considering strain to successfully simulate various semiconductor material systems. Computationally, however, NEMO 3-D needs significant improvements to utilize increasing supply of processors. This paper introduces the new modeling tool, OMEN 3-D, and discusses the major computational improvements, the 3-D domain decomposition and the multi-level parallelism. As a featured application, a full 3-D parallelized Schrödinger-Poisson solver and its application to calculate the bandstructure of $δ$ doped phosphorus(P) layer in silicon is demonstrated. Impurity bands due to the donor ion potentials are computed.
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。
