Hyper Molecular Dynamics Simulation within Ab-initio Scheme
【2019.6.7 3:30pm, Z311】 |
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2019-6-3 Colloquia & Seminars | Speaker | 龚新高院士，复旦大学 | | Title | Hyper Molecular Dynamics Simulation within Ab-initio Scheme | | Time | 2019.6.7 下午15:30-16:15 | | Venue | Z311 | | Abstract | Molecular dynamics simulations(MD), which have been widely used in chemistry and physics, can probe the natural time evolution of classical many-body systems up to a time scale of nano sec. However, to simulate the infrequent phenomena without any advance knowledge of the potential surface is prohibitively expensive and is thus beyond the actual reach of the conventional MD. Voter had provided a method to accelerate the molecular dynamics(hyper-MD), which opened a window to simulate atomic dynamics for a microsecond or longer. Although such method was proved to be quite successful in many cases, however, the biased potential in Voter’s scheme could only be constructed in a classical manner. In this talk, I will present our new method to construct the bias potential in a full ab-initio scheme. Some results from our ab-initio hyper MD will also be discussed. | | Affiliation | |   |
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