科研之友
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摘要
Molecular dynamics simulations require significant computational resources to generate modest time evolutions. Large active forces lead to large accelerations, requiring subfemtosecond integration time steps to capture the resultant high-frequency vibrations. It is often necessary to combine these fast dynamics with larger scale phenomena, creating a multiscale problem. A multiscale method has been previously shown to greatly reduce the time required to simulate systems in the continuum regime. A new multiscale formulation is proposed to extend the continuum formulation to the atomistic scale. A canonical ensemble model is defined using a modified Nose-Hoover thermostat to maintain the constant temperature constraint. Results show a significant reduction in computation time mediated by larger allowable integration time steps.
- 出版日期2018-5
