Accelerating Ab Initio Quantum Mechanical and Molecular Mechanical (QM/MM) Molecular Dynamics Simulations with Multiple Time Step Integration and a Recalibrated Semiempirical QM/MM Hamiltonian.
Xiaoliang Pan, Richard Van, E. Epifanovsky, Jian Liu, J. Pu, K. Nam, Y. Shao
Journal of Physical Chemistry B