CAREER: New Computational Paradigms for Large-scale ab-initio Simulations of Emerging Electronic Materials and Devices

University Of Massachusetts Amherst, Amherst MA

Investigators

Abstract

Abstract Proposal Number: ECCS-0846457 Proposal Title: New Computational Paradigms for Large-scale ab-initio Simulations of Emerging Electronic Materials and Devices PI Name: Polizzi, Eric PI Institution: University of Massachusetts Amherst The objective of this research is to enhance significantly the role of computational modeling and high-performance computing for designing new classes of high speed, and high functionality electronic devices. The project aims at providing a sound basis to face the challenges in large-scale atomistic simulations for applications ranging from material sciences and chemistry to nanoelectronics and bio-nanotechnology. Specific advanced mathematical techniques and high-performance parallel algorithms are then proposed for simulating the electronic structure and transport properties of large scale systems only from the knowledge of the constituent atoms. To achieve these goals, first-principle continuum-based modeling and calculations are performed using efficient real-space mesh techniques and within the density functional theory. The transport models range from a standard non-equilibrium Green?s function formalism approach to more reliable time dependent and dissipation models for exploring transition between micro and grand-canonical representations A state-of-the-art nanoelectronics simulation environment, NESSIE, will be developed for prototyping emerging materials and devices. Intellectual Merit: This project proposes the fusion of the recent breakthroughs in quantum atomistic simulation of materials and devices with those in high-performance computing. The results are potentially capable of advancing knowledge and understanding of nanoscale physics of emerging electronics and focusing experimental investigation. Broader Impact: This project will accelerate the development of quantum technologies and their impacts in the global economy. Packaging the required high-performance numerical simulation tools into portable software will also have significant broader impacts in science and engineering and education.