IRES Track I: International Research Experience for Students in Computational Nanoscience

Vanderbilt University, Nashville TN

Investigators

Abstract

Nanoscience is one of the most exciting areas of modern research stretching across the whole spectrum of science including: physics, engineering, chemistry, medicine and health. Computational Nanoscience addresses the challenges of this rapidly evolving field by using novel computational methods to tackle practical problems. The main objective of this project is to create international research opportunity for students and immerse them in creative computational nanoscience projects. Through the international research experience, students will become part of a new generation of computational scientists modeling outstanding problems in materials science, physics and chemistry as researchers in industry, academia, and government labs. To achieve this, students will be trained in both theoretical and practical aspects of computational modeling, and further their professional development through participation in computational projects in an international research environment. The international research framework will allow students to be practitioners and innovators in computational modeling by educating them in both fundamentals (mathematics, physics, computational tools, material science and computer science) and applications. The students will have opportunity to do research in Japan's leading research center (Tsukuba Science City), world renowned National Lab (RIKEN) and best university (University of Tokyo) and will have access to the world's best supercomputers. In addition, the students will be exposed to Japan's multifaceted culture, traditions, history and natural beauty. The proposed research presents broad training opportunities for students overarching physics, electrical engineering, material science, quantum mechanical simulations, high performance computing, and novel computational algorithms. The proposed international collaboration will provide an unparalleled research environment for students, exposing them to the forefront of scientific challenges and technological innovations from an international podium. The projects will encourage the participation of underrepresented groups by leveraging the Vanderbilt-Fisk bridge program and by actively recruiting minority students. The students will also be introduced into the rich culture and history of Japan. The host Japanese groups will also likely to benefit not only from the research outcomes but through the international cultural exchange and experience. The US students will pursue time-dependent simulations of electron and ion dynamics in nanomaterials using novel atomistic quantum mechanical approaches. These investigations will be frontier applications of time-dependent first-principles quantum mechanical calculations to describe interaction of electromagnetic fields and matter, electron transport and scattering and physics of ultracold atoms. The results of these simulations will be valuable in evaluating the experiments probing new frontiers of material science. In collaboration with Japanese research groups, researchers from VU have developed a linear scaling atomistic approach to simulate the time-dependent behavior of molecules, solids, and nanostructures in time-dependent external fields. The approach allows for the 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 Schrodinger equations. The participating students will use these computer simulations tools to study various systems, including high harmonics generation in solids, interaction of laser pulses and 2D materials, ionization and fragmentation of molecules by circularly polarized light, low energy scattering of electrons and biomolecules, and other interesting cases. The students will also develop and test novel computational approaches to increase the speed and accuracy of quantum simulations. This award reflects NSF's statutory mission and has been deemed worthy of support through evaluation using the Foundation's intellectual merit and broader impacts review criteria.