Department of Physics, Universität Basel, Klingelbergstr. 82, 4056 Basel, Switzerland.
J Chem Phys. 2010 Dec 14;133(22):224104. doi: 10.1063/1.3512900.
A structure prediction method is presented based on the minima hopping method. To escape local minima, moves on the configurational enthalpy surface are performed by variable cell shape molecular dynamics. To optimize the escape steps the initial atomic and cell velocities are aligned to low curvature directions of the current local minimum. The method is applied to both silicon crystals and well-studied binary Lennard-Jones mixtures. For the latter new putative ground state structures are presented. It is shown that a high success rate is achieved and a reliable prediction of unknown ground state structures is possible.
提出了一种基于最小跳跃法的结构预测方法。为了逃离局部极小值，通过可变单元形状分子动力学在构象焓表面上进行移动。为了优化逃逸步骤，将初始原子和单元速度与当前局部最小值的低曲率方向对齐。该方法应用于硅晶体和经过充分研究的二元 Lennard-Jones 混合物。对于后者，提出了新的假定基态结构。结果表明，成功率很高，可以可靠地预测未知的基态结构。
