ITR: Modelling and Simulations of Quantum Phenomena in Semiconductor Structures of Reduced Dimensions

该奖项是在信息技术研究计划下颁发的。材料研究部与化学部共同资助这一奖项。佐治亚理工学院、克拉克·亚特兰大大学和康奈尔大学的合作将对一维纳米线的结构和电子性质进行全面调查。将使用最先进的原子模拟和电子结构方法，包括密度泛函理论、从头计算分子动力学模拟、量子蒙特卡罗方法和多体微扰理论。这些方法是互补的；每种方法都侧重于纳米线量子属性的不同方面。这项研究的目的是了解生长过程中的决定因素以及维度和大小对各种物理性质的影响，并探索在这些系统中可能出现的新现象。纳米线的这项研究是由信息技术实现的，并在两个方面影响了信息技术。首先，将开发新的算法和并行化方案，以适当地处理这些系统的几何形状，并提高计算效率。第二，理论和计算工作对基础实验研究的影响可能为未来的信息技术提供基础。教育和外展活动将向年轻学生，特别是亚特兰大的少数民族学生介绍利用信息技术进行科学研究的前沿。其他活动包括有关资讯科技应用的每月专题研讨会系列、有关科学和工程问题的计算方法的新课程，以及训练新使用者使用在研究过程中开发的程式码的科学工作坊。%该奖项由资讯科技研究计划颁发。材料研究部与化学部共同资助这一奖项。佐治亚理工学院、克拉克·亚特兰大大学和康奈尔大学的合作将对一维纳米线的物理特性和生长过程进行全面调查。将使用最先进的计算凝聚态和材料物理方法。这项研究的目的是了解生长过程中的决定因素以及低维和尺寸对各种物理性质的影响，并探索在这些系统中可能出现的新现象。纳米线是一维纳米尺度的原子结构。它们可以同时是功能设备和访问它们的电线。在过去的几年里，独立单晶半导体纳米线的可控掺杂和组装已经实现。已经构建了具有纳米级器件功能的原型结构，如发光二极管、双极晶体管、逻辑门、光电探测器和生物和化学传感器。纳米线的这项研究由信息技术实现，并在两个方面影响信息技术。首先，将开发新的算法和计算技术。第二，通过信息技术推动或促进基础科学进步，这些进步可能为未来的信息技术奠定基础。教育和外联活动将向年轻学生，特别是亚特兰大的少数族裔学生介绍利用信息技术进行的前沿科学研究。其他活动包括关于信息技术应用的每月特别研讨会系列，关于科学和工程问题的计算方法的新课程，以及培训新用户使用在研究过程中开发的代码的科学讲习班。***

This award is made under the Information Technology Research initiative. The Division of Materials Research funds this award with cofunding from the Chemistry Division. A collaboration involving Georgia Tech, Clark Atlanta, and Cornell Universities will carry out a comprehensive investigation of the structural and electronic properties of one-dimensional nanowires. State-of-the-art atomistic simulation and electronic-structure methods will be used, including density functional theory, ab initio molecular dynamics simulations, quantum Monte Carlo methods, and many-body perturbation theory. These methods are complementary; each focuses on different aspects of nanowire quantum properties. The goal of the study is to understand the determining factors in growth processes and the effect of dimensionality and size on various physical properties, and to explore possible novel phenomena exhibited in these systems. This study of nanowires is enabled by information technology and impacts information technology in two ways. First new algorithms and parallelization schemes will be developed to properly handle the geometry of these systems and to increase computational efficiency. Second, the influence of theoretical and computational work on fundamental experimental research may provide the foundation for future information technologies.Educational and outreach activities will introduce young students, especially minority students in Atlanta, to forefront scientific research using information technology. Other activities include a special monthly seminar series on applications of information technology, a new course on computational approaches to scientific and engineering problems, and scientific workshops to train new users to use codes developed in the course of the research.%%%This award is made under the Information Technology Research initiative. The Division of Materials Research funds this award with cofunding from the Chemistry Division. A collaboration involving Georgia Tech, Clark Atlanta, and Cornell Universities will carry out a comprehensive investigation of physical properties and growth processes of one-dimensional nanowires. State-of-the-art computational condensed matter and materials physics methods will be used. The goal of this study is to understand the determining factors in the growth process and the effect of low dimensionality and size on various physical properties, and to explore possible novel phenomena exhibited in these systems. Nanowires are one-dimensional nanometer scale atomic structures. They can be at once, functional devices and the wires that access them. Controlled doping and assembly of freestanding single-crystal semiconductor nanowires has been achieved within the last few years. Prototype structures have already been constructed that function as nanoscale devices, such as light-emitting diodes, bipolar transistors, logic gates, photodetectors, and biological and chemical sensors.This study of nanowires is enabled by information technology and impacts information technology in two ways. First new algorithms and computational techniques will be developed. Second through information technology enabled or catalyzed fundamental scientific advances that may provide the foundation for future information technologies. Educational and outreach activities will introduce young students, especially minority students in Atlanta, to forefront scientific research using information technology. Other activities include a special monthly seminar series on applications of information technology, a new course on computational approaches to scientific and engineering problems, and scientific workshops to train new users to use codes developed in the course of the research. ***