“Learn on the Fly”: A Hybrid Classical and Quantum-Mechanical Molecular Dynamics Simulation
Top Cited Papers
- 19 October 2004
- journal article
- Published by American Physical Society (APS) in Physical Review Letters
- Vol. 93 (17) , 175503
- https://doi.org/10.1103/physrevlett.93.175503
Abstract
We describe and test a novel molecular dynamics method which combines quantum-mechanical embedding and classical force model optimization into a unified scheme free of the boundary region, and the transferability problems which these techniques, taken separately, involve. The scheme is based on the idea of augmenting a unique, simple parametrized force model by incorporating in it, at run time, the quantum-mechanical information necessary to ensure accurate trajectories. The scheme is tested on a number of silicon systems composed of up to approximately 200 000 atoms.Keywords
This publication has 29 references indexed in Scilit:
- ReaxFF: A Reactive Force Field for HydrocarbonsThe Journal of Physical Chemistry A, 2001
- Parameter-free modelling of dislocation motion: the case of siliconPhilosophical Magazine A, 2001
- Directional Anisotropy in the Cleavage Fracture of SiliconPhysical Review Letters, 2000
- Linear scaling electronic structure methodsReviews of Modern Physics, 1999
- Hydrogen diffusion on Si(001) studied with the local density approximation and tight bindingJournal of Physics: Condensed Matter, 1998
- Intrinsic point defects in crystalline silicon: Tight-binding molecular dynamics studiesof self-diffusion, interstitial-vacancy recombination, and formation volumesPhysical Review B, 1997
- A Novel Scheme for Accurate Md Simulations of Large SystemsMRS Proceedings, 1997
- Quasicontinuum analysis of defects in solidsPhilosophical Magazine A, 1996
- Hydrogen Diffusion in Silicon from Tight-Binding Molecular DynamicsPhysical Review Letters, 1994
- Interatomic Potentials from First-Principles Calculations: The Force-Matching MethodEurophysics Letters, 1994