Nanoscience and Nanotechnology Commons^™

Reactive Molecular Dynamics: Numerical Methods And Algorithmic Techniques, Hasan Metin Aktulga, Shailaja Pandit, Adri C. T. Van Duin, Ananth Y. Grama

PRISM: NNSA Center for Prediction of Reliability, Integrity and Survivability of Microsystems

Modeling atomic and molecular systems requires computation-intensive quantum mechanical methods such as, but not limited to, density functional theory (DFT) [11]. These methods have been successful in predicting various properties of chemical systems at atomistic detail. Due to the inherent nonlocality of quantum mechanics, the scalability of these methods ranges from O(N3) to O(N7) depending on the method used and approximations involved. This significantly limits the size of simulated systems to a few thousands of atoms, even on large scale parallel platforms. On the other hand, classical approximations of quantum systems, although computationally (relatively) easy to implement, yield simpler models …