温/热稠密物质中原子价态和近阈连续态电子结构的局域化

Here, the warm/hot dense matters are plasmas with temperature of 1-1000 eV and density of 0.1-1000 times of the corresponding solids. In warm/hot dense matters, the motion of electrons and nuclei are strongly coupled with each other. The electronic states determine the interaction between the atoms and the thermal motion of the nuclei changes randomly and dramatically the space configuration of the atoms and the valence and near threshold continuum states of the electrons. In the normal disordered solid materials, the disorder in the local potential may induce localized electronic states in the top of the valence band and the bottom of the conduction band and results in big influences on the electromagnetic properties of the materials. In the warm/hot dense matters, strong interactions between the atoms exist in the whole thermal motion processes and these interactions and the nuclear thermal energies are comparable to the electronic energies of the valence and near threshold continuum states. Therefore, the nuclear thermal motion causes random and strong disorder potentials on the valence and near threshold continuum electronic states and most possibly causes state localization of electrons in the valence and near threshold continuum states within energy range of comparable to the thermal motion energy. The density functional theory based molecular dynamics will be applied in the simulation of the nuclear thermal motion and the time-dependent density functional and GW approximation will be used to calculate the dynamics and localization of the valence and near threshold continuum electronic states. The results will be used to investigate the influence on electric conductance and optical transitions.

温/热稠密物质是指温度约处于1-1000eV、密度约介于固态密度的0.1-1000倍的等离子体状态物质。温/热稠密物质中原子核热运动和电子运动有强烈的耦合，电子结构决定原子之间的相互作用，同时原子核的热运动随机强烈改变原子核的相对构型和电子的价态和近阈连续态的结构。常温无序固态物质中的无序势环境可能引起小部分处于价态顶部和导带底部电子态的局域化，对材料的电磁特性带来重要影响。而在温/热稠密物质中原子之间的强相互作用贯穿于整个热运动过程，因为这些电子态的能量和原子核热运动能量相当，原子核的随机热运动对原子价态和近阈连续态产生了很强的随机无序势环境，且空间尺度的分布在原子间距离尺度，有可能在和热运动能量相当的能量区间内对电子的连续态分布产生局域化影响。本项目拟利用基于密度泛函的分子动力学模拟原子核热运动，利用含时密度泛函和GW近似研究电子态的动态变化和局域化及其对电导和光辐射过程的影响。

温/热稠密物质是指温度约处于1-1000eV、密度约介于固态密度的0.1-1000倍的等离子体状态物质。温/热稠密物质中原子核热运动和电子运动有强烈的耦合，电子结构决定原子之间的相互作用，同时原子核的热运动随机强烈改变原子核的相对构型和电子的价态和近阈连续态的结构。常温无序固态物质中的无序势环境可能引起小部分处于价态顶部和导带底部电子态的局域化，对材料的电磁特性带来重要影响。而在温/热稠密物质中原子之间的强相互作用贯穿于整个热运动过程，因为这些电子态的能量和原子核热运动能量相当，原子核的随机热运动对原子价态和近阈连续态产生了很强的随机无序势环境，且空间尺度的分布在原子间距离尺度，有可能在和热运动能量相当的能量区间内对电子的连续态分布产生局域化影响。本项目利用基于密度泛函的分子动力学模拟原子核热运动，利用含时密度泛函和GW近似研究电子态的动态变化和局域化，构建了描述自由电子瞬态空间局域化的物理模型，具体研究了其对电导、光电离、电子碰撞激发和电离过程截面的影响，研究了对恒星内部辐射不透明度和辐射输运的影响。发展了强激光场和高温黑体辐射场中电子的含时动力学模型和非微扰QED模型，研究了电子自旋动力学、正负电子对产生、和光辐射过程的相干调控，完成了项目既定研究内容和研究目标。