IRES: International Research Experience for Students in Computational Nanoscience

Vanderbilt University, Nashville TN

Investigators

Abstract

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.