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Meeting 2018 TMS Annual Meeting & Exhibition
Symposium Algorithm Development in Materials Science and Engineering
Presentation Title Accelerated Quantum Molecular Dynamics
Author(s) Enrique Martinez Saez, Christian Negre, Danny Perez, Marc Cawkwell, Arthur Voter, Anders Niklasson
On-Site Speaker (Planned) Enrique Martinez Saez
Abstract Scope Vacancy complexes in graphene are common defects that alter the material properties. Understanding their behavior is critical to predict and control the material response for certain applications. However, the study of the long-term evolution of these complexes is extraordinarily challenging as computations are arduous and quantum-based molecular dynamics simulation times are limited to 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 vacancy defects in graphene. Langevin dynamics has been employed to calculate the vacancy complex diffusivity in a single layered graphene sheet. Our coupled engine run two to three orders of magnitude longer than traditional techniques.
Proceedings Inclusion? Planned: Supplemental Proceedings volume

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