"Learn on the fly": a hybrid classical and quantum-mechanical molecular dynamics simulation.
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.
Csányi
Gabor
G
Cavendish Laboratory, Madingley Road, Cambridge, CB3 0HE, United Kingdom.
Albaret
T
T
Payne
M C
MC
De Vita
A
A