[SY-N4] Symposium N-4

[SY-N4] Accelerated Quantum Molecular Dynamics

^○Enrique Martinez Saez¹, Christian Negre², Romain Perriot², Danny Perez², Eduard Kober², Marc Cawkwell², Arthur F. Voter², Anders Niklasson² (1.Material Science and Technology Division, MST-8,Los Alamos National Laboratory, Los Alamos, 87545 NM, USA, United States of America, 2.Theoretical Division, T-1, Los Alamos National Laboratory, Los Alamos, 87545 NM, USA, United States of America)

The accurate study of the long-term evolution of rare events is extraordinarily challenging as computations are arduous and quantum-based molecular dynamics simulation times are limited to, at most, hundreds of ps. Here, the Extended Lagrangian Born-Oppenheimer molecular dynamics formalism is used in conjunction with Parallel Replica Dynamics to obtain an accurate tool to describe the long-term dynamics of reactive benzene. Langevin dynamics has been employed at different temperatures to calculate the first reaction times in a periodic benzene sample at different pressures. We have also studied the long-term behavior of vacancy complexes, which compare satisfactorily with experimental observations. Our coupled engine runs for times on the order of ns (two to three orders of magnitude longer than traditional techniques) and is capable of detecting reactions characterized by rates significantly lower than we could study before.