高密度氢的从头计算分子动力学模拟

Ab initio Molecular Dynamics Simulations of High-Density Hydrogen

运用从头计算分子动力学方法模拟研究了两种密度 (rs=0 .6 2、1.2 4)下的高密度氢 ,确定了切断能与总能量的关系 ,并给出了离子和电子的互作用随距离的变化关系 ,最后得出当rs 不大于 0 .6 2时高密度氢表现为等离子体相 .

The relation of the cutting energy(E cut ) and the total energy is discussed,then the changing relation of ion and election with distance is presented.The results show that the high-density hydrogen of r s≤0.62 is plasma phase.