Quantum simulation for many-electron dynamics induced by light

光引起的多电子动力学的量子模拟

基本信息

批准号：
14540369
负责人：
YABANA Kazuhiro
金额：
$ 2.37万
依托单位：
University of Tsukuba
依托单位国家：
日本
项目类别：
Grant-in-Aid for Scientific Research (C)
财政年份：
2002
资助国家：
日本
起止时间：
2002 至 2004
项目状态：
已结题

项目摘要

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

基于时变密度泛函理论的光与物质相互作用研究，在时变Kohn的多电子动力学量子模拟研究中取得进展。 -实时、实空间地求解Sham方程。本研究的主要成果之一是关于强激光场与原子和分子的相互作用，我们实现了隧道电离率的第一性原理计算。原子和分子为第一时间，并获得了关于电离机制的重要知识，例如HOMO轨道特性的重要性和极化效应对电离率的影响，我们还实现了高次谐波产生的三维计算，并研究了分子取向的影响。我们在紫外区域光吸收的计算方面也取得了进展。分子的振荡器强度分布通常集中在电离阈值以上的能量区域，反映了分子的振荡强度分布。除了小分子外，该区域振子强度的理论研究还没有取得多大成果，我们已经通过连续耦合的时间相关密度泛函方法计算了 C3H6 异构体的振子强度分布。证明了异构体之间紫外光谱的差异在我们的计算中得到了准确的再现。我们的多电子动力学实空间和实时计算方法最初是在核理论和电子理论中发展起来的。理论有一个共同的方面，因为它们都是凝聚的费米子系统，我们将本研究中开发的理论框架应用于核多体动力学，特别是，我们开发了具有吸收势的散射现象的描述，并研究了分解。反应和原子核的连续光学响应。