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

摘要提案编号：0508245单位：南方大学主要负责人：赵广林题目：纳米材料从头计算与大规模分子动力学模拟的结合从头计算量子力学计算是材料研究中最先进的方法。复杂的纳米材料可能涉及每个单元电池或超级电池的数千甚至数百万个原子。复杂纳米材料的计算已经超出了传统从头计算的极限。另一方面，经典分子动力学（MD）模拟可以基于预先开发的原子间势来探测这些系统的性质。然而，该方法的实用性受到原子间相互作用势的可靠性的限制，特别是对于复杂的纳米材料。 该项目的目标是开发一种新的计算方法和相关的计算机代码（计算机软件），将从头算量子计算与MD模拟相结合。该软件具有从头算方法的可靠性和分子动力学计算能力。 拟议的研究将对纳米材料的模拟产生广泛的影响，以了解并在某些情况下预测纳米材料的特性。这种基于微观层面量子力学的理解，将揭示可能的机制，以减少昂贵和冗余的实验，从而改善纳米材料的预期性能。

AbstractPROPOSAL NO: 0508245INSTITUTION: Southern UniversityPRINCIPAL INVESTIGATOR: Guang-Lin ZhaoTITLE: NER: Integration of Ab-Initio Computation with Large Scale Molecular Dynamics Simulation for Nanomaterials ResearchAb-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.