Kühne Thomas D, Krack Matthias, Mohamed Fawzi R, Parrinello Michele
Computational Science, Department of Chemistry and Applied Biosciences, ETH Zurich, USI Campus, Via Giuseppe Buffi 13, CH-6900 Lugano, Switzerland.
Phys Rev Lett. 2007 Feb 9;98(6):066401. doi: 10.1103/PhysRevLett.98.066401. Epub 2007 Feb 5.
We present a new method which combines Car-Parrinello and Born-Oppenheimer molecular dynamics in order to accelerate density functional theory based ab initio simulations. Depending on the system a gain in efficiency of 1 to 2 orders of magnitude has been observed, which allows ab initio molecular dynamics of much larger time and length scales than previously thought feasible. It will be demonstrated that the dynamics is correctly reproduced and that high accuracy can be maintained throughout for systems ranging from insulators to semiconductors and even to metals in condensed phases. This development considerably extends the scope of ab initio simulations.
我们提出了一种将卡-帕里尼罗方法和玻恩-奥本海默分子动力学相结合的新方法，以加速基于密度泛函理论的从头算模拟。根据系统的不同，已观察到效率提高了1至2个数量级，这使得从头算分子动力学能够模拟比以前认为可行的更大的时间和长度尺度。将证明，对于从绝缘体到半导体甚至凝聚相金属的各种系统，动力学都能得到正确再现，并且在整个过程中都能保持高精度。这一进展大大扩展了从头算模拟的范围。
