NER: Integration of Ab-Initio Computation with Large Scale Molecular Dynamics Simulation for Nanomaterials Research

Southern University, Baton Rouge LA

Investigators

Abstract

Abstract PROPOSAL NO: 0508245 INSTITUTION: Southern University PRINCIPAL INVESTIGATOR: Guang-Lin Zhao TITLE: NER: Integration of Ab-Initio Computation with Large Scale Molecular Dynamics Simulation for Nanomaterials Research Ab-initio quantum mechanics calculation is a state-of-the-art method in materials research. Complex nanomaterials may involve thousands, even millions, of atoms per unit cell or super-cell. Computations for the complex nanomaterials are beyond the limits of traditional ab-initio quantum calculations. Classical molecular dynamics (MD) simulations, on the other hand, can probe the properties of these systems based on pre-developed interatomic potentials. However, the usefulness of the method is limited by the reliability of the interatomic potential, particularly for complex nanomaterials. The objective of this project is to develop a new computational method and related computer code (computer software) that integrates ab-initio quantum computations with MD simulations. The resulting software will have the capability of MD calculations with the reliability of ab-initio method. The proposed research will have a broad impact on the simulations of nanomaterials for understanding and in some cases for predicting the properties of nanomaterials. Such understanding, based on quantum mechanics at a microscopic level, will shed light on possible mechanism(s) to improve the desired properties of nanomaterials in such a way that it will reduce expensive and redundant experimentation.