IRES: International Research Experience for Students in Computational Nanoscience

该提案的目的是为麦吉尔大学的美国学生创建一个计算纳米科学国际研究经验的平台。纳米尺度材料性质的计算机模拟正以前所未有的速度发展，已成为连接理论与实验、建模与技术应用的重要研究领域之一。计算纳米科学的真正跨学科性质通过让学生接触科学挑战和技术创新的前沿，为本科生和研究生的研究提供了一个良好的环境。学生将使用线性缩放原子方法来模拟分子、固体和纳米结构在随时间变化的外场中的随时间变化的行为。该方法允许在包含数千个原子的系统中模拟电子和离子动力学，通过耦合随时间变化的麦克斯韦方程和薛定谔方程来结合电磁场的影响。提出的计算纳米科学学生国际研究经验项目将为下一代研究人员教授先进的材料模拟和建模。该方案是物理、化学、材料科学和工程之间的交叉，整合了新的计算方法来模拟材料和电磁场的相互作用。这些模拟涵盖了一系列广泛的问题，包括激光脉冲的键断裂、库仑爆炸、量子干涉晶体管建模、石墨烯的辐射诱导损伤、电子全息图和量子输运。学生在这个项目框架内开发的计算机代码和模拟工具将用于教育和研究，并将用于范德比尔特大学和麦吉尔大学的学生培训。

The aim of this proposal is to create a platform for international research experience in computational nanoscience for US students at McGill University. Computer simulation of the properties of materials at the nanoscale is developing in an unprecedentedly fast pace, and it has become one of the most important area of research connecting theory to experiment and modeling to technological applications. The truly interdisciplinary nature of computational nanoscience provides an excellent environment for undergraduate and graduate research by exposing students to the forefront of scientific challenges and technological innovations. The students will use a linear scaling atomistic approach to simulate the time-dependent behavior of molecules, solids, and nanostructures in time-dependent external fields. The approach allows simulation of electron and ion dynamics in systems containing thousands of atoms, incorporating the effect of electromagnetic fields by coupling the time-dependent Maxwell and Schroedinger equations. The proposed computational nanoscience international research experience for students project will teach advanced material simulations and modeling for the next generation of researchers. This proposal is cross cutting between physics, chemistry, material science and engineering - integrating novel computational approaches to simulate the interaction of materials and electromagnetic fields. The simulations are overarching a wide range of problems including bond breaking by laser pulses, Coulomb explosion, modeling quantum interference transistors, radiation induced damage in graphene, electron holograms and quantum transport. The computer codes and simulation tools developed by the students in the framework of this project will be available for education and research and will be used to train students at Vanderbilt and McGill.