Non-adiabatic TDDFT description for ion-atom collisions Application to H++O case

来源 :第三届全国计算原子与分子物理学术会议 | 被引量 : 0次 | 上传用户:songsiliang
下载到本地 , 更方便阅读
声明 : 本文档内容版权归属内容提供方 , 如果您对本文有版权争议 , 可与客服联系进行内容授权或下架
论文部分内容阅读
A collision model has been developed,which treats classical nuclear motion and quantum electronic motion self-consistently.This model conserves the total energy and momentum during the time-dependent simulation of collision dynamical process.The electrons are described within the time-dependent density-functional theory (TDDFT) equation.Realistic electron-ion pseudo-potential is used.The forces on the nuclei are computed through the Ehrenfest theorem.Wave-functions are expanded in a three-dimensional Cartesian grid in real space.The kinetic energy operator is computed with a high-order finite difference method.Time and grid spacing are related by imposing a stable time-evolution.
其他文献
会议
The dynamical TPA cross section as well as optical limiting of BDMAS molecular media for the nanosecond and femtosecond laser pulses is studied.This molecular m
会议
会议
The energy structure of 1s2np and 1s2nd states and the oscillator strengths of 1s2np-1s2nd for Zn27+ ion are calculated in this paper.The nonrelativistic energi