Quantum simulation for many-electron dynamics induced by light

我们采用含时密度泛函理论的第一性原理计算方法，研究了光与物质的相互作用。我们在多电子动力学的量子模拟研究方面取得了一些进展，在实时和实空间中求解了含时的Kohn-Sham方程，主要研究结果之一是强激光场与原子和分子的相互作用。我们首次实现了原子分子隧道电离率的第一性原理计算，获得了HOMO轨道性质的重要意义以及极化效应对电离率的影响等电离机制的重要认识。我们还实现了高次谐波的三维计算，研究了分子取向和屏蔽效应，并在紫外光吸收的计算方面取得了进展 ...更多信息 地区分子的振子强度分布通常集中在电离阈值以上的能量区域，并反映了分子的几何形状。除了小分子外，对该区域振子强度的理论研究还不多。我们用含时密度泛函方法计算了C_3H_6同分异构体的振子强度分布，并证明了在计算中能准确地再现同分异构体紫外光谱的差异.我们的多电子动力学的实空间实时计算方法最初是在核理论中发展起来的.原子核理论和电子理论有一个共同的方面，因为它们都是凝聚的费米子系统。我们已经在本研究中开发的理论框架，核多体动力学。特别地，我们发展了一种具有吸收势的散射现象的描述，并研究了核的破碎反应和连续光学响应。少

We have developed a study on interactions between light and matter with the first-principle computational method based on the time-dependent density functional theory. We have made a progress on the quantum simulation study for many-electron dynamics in which the time-dependent Kohn-Sham equation is solved in real-time and real-space.One of the mail results of the present study is concerning the interaction of intense laser field with atoms and molecules. We have achieved a first-principle calculation of the tunnel ionization rate of atoms and molecules for the first time, and obtained important knowledge about the ionization mechanims such as the significance of the HOMO orbital properties and the polarization effect on the ionization rate. We have also achieved a three-dimensional computation of high-harmonic generation and have investigated the effects of molecular orientation and screening.We have also made a progress on the computation of the optical absorption in the ultraviolet … More region. The oscillator strength distribution of molecules is, in general, concentrated in the energy region above the ionization threshold and reflects the geometry of the molecule. A theoretical study of oscillator strength in that region have not been achieved much except for small molecules. We have achieved calculations of the oscillator strength distribution for C3H6 isomers in the time-dependent density functional method with continuum coupling, and have demonstrated that the difference of the UV spectra between isomers is accurately reproduced in our calculation.Our real-space and real-time computational method for the many-electron dynamics was originally developed in the nuclear theory. The nuclear and electronic theories has a common aspect since they both are condensed fermion systems. We have applied theoretical frameworks developed in the present study to nuclear many-body dynamics. In particular, we have developed a description of scattering phenomena with the absorbing potential, and have studies breakup reactions and the continuum optical responses of nuclei. Less