High-Throughput Ab Initio Modeling of Charge and Spin Transport for Bio-Molecular-Electronics and Spintronics

这项研究的两个目标是：(I)建立理论和软件，使人们能够模拟世界各地实验室正在制造的生物组装的、金属、纳米晶体、碳纳米管、混合纳米结构中的电子电荷和自旋输运；以及(Ii)提供关于电子电荷和自旋输运通过这些新型混合系统的基本理解。该方法以密度泛函理论为基础，结合非平衡态格林函数理论(NEGF)在火球中实现。Fireball代码将得到增强，包括适合对半导体和自旋电子学建模的模型，并将与NEGF算法集成。目前，人们对生物组装纳米系统产生了浓厚的兴趣，这些纳米系统将不同的材料如金属、半导体纳米晶体、DNA、蛋白质、多肽和碳纳米管聚集在一起。这种兴趣不仅是学术上的，也是半导体行业通过Marco Focus中心研究计划为未来可能的电子应用而共享和资助的。这项研究将为华中大学和杨百翰大学的几名本科生和研究生提供培训。这项研究将为少数族裔代表、西语裔美国人N·布鲁克提供加州大学伯克利分校的博士论文工作。所开发的知识和软件将用于UCR的3个研究生课程，提供生物组装纳米系统和自旋电子学的概念和建模方面的培训。开发的软件将向国际研究界提供。这一可用性将使发现和开发过程在该项目完成后继续并取得进展。

The two objectives of this research are to (i) create the theory and software that will make it possible to model the electron charge and spin transport through the bio-assembled, metal, nano-crystal, carbon nanotube, hybrid nanostructures that are being fabricated in laboratories around the world and to (ii) provide the basic understanding of the electron charge and spin transport through these novel hybrid systems. The approach is based on density functional theory as implemented in FIREBALL combined with non-equilibrium Green function theory (NEGF). The FIREBALL code will be enhanced to include models suitable for modeling semiconductors and spintronics, and it will be integrated with a NEGF algorithm. There is currently intense interest in bio-assembled nanosystems bringing together disparate materials such as metals, semiconductor nanocrystals, DNA, proteins, peptides, and carbon nanotubes. This interest is not only academic, but also shared and funded by the semiconductor industry through the MARCO Focus Center Research Program for possible future electronic applications. The research will provide training for several undergraduate and graduate students at UCR and BYU. The research will provide the Ph.D. thesis work at UCR for Mr. N. Bruque, a minority representative and Hispanic-American. The knowledge and software developed will be used in 3 graduate courses at UCR providing training in the concepts and modeling of bio-assembled nanosystems and spintronics. The software developed will be made available to the international research community. This availability will allow the discovery and development process to continue and progress after the completion of this project.