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

我们已经基于时间依赖性密度功能理论的第一原理计算方法开发了一项有关光与物质之间的相互作用的研究。我们在量子模拟研究上取得了进展，用于多电子动力学，其中与时间相关的Kohn-Sham方程在实时和实时空间中解析。本研究的邮件结果是，强烈的激光场与原子和分子的相互作用涉及我们实现了针对隧道型和分子的首选速率和分子的重要性计算。诸如HOMO轨道特性的重要性以及对电离速率的极化作用之类的机制。我们还实现了高谐波生成的三维计算，并研究了分子取向和筛选的影响。我们还在计算紫外线的光学吸收的计算方面取得了进步。通常，分子的振荡器强度分布集中在电离阈值上方的能量区域，并反映了分子的几何形状。除小分子外，该区域中振荡器强度的理论研究尚未实现太多。我们已经实现了C3H6异构体在时间依赖性密度功能方法中的振荡器强度分布的计算，并证明异构体之间的UV光谱在我们的计算中准确地复制了我们的真实空间和实时计算方法，用于许多核理论中的许多电子动力学。核理论和电子理论都有一个共同的方面，因为它们都是凝结的费米子系统。我们已经将在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潜力的散射现象的描述，并具有研究分裂反应和核的持续光学反应。较少的

项目成果

期刊论文数量（14）

专著数量（0）

科研奖励数量（0）

会议论文数量（0）

专利数量（0）

T.Otobe: "First-principles calculations for the tunnel ionization rate of atoms and molecules"Physical Review A. 69(発表予定). (2004)

T.Otobe：“原子和分子隧道电离率的第一原理计算”Physical Review A. 69（待提交）。

DOI：
发表时间：
期刊：
影响因子：
0
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通讯作者：

Oscillator strength distribution in C3H6 isomers studied with the Time-dependent density functional method in the continuum

使用连续介质中的时间相关密度泛函方法研究 C3H6 异构体中的振荡强度分布

DOI：
发表时间：
2003
期刊：
Chemical Physics Letters 374
影响因子：
0
作者：
T.Nakatsukasa;T.Nakatsukasa;J.-I.Iwata;K.Nobusada;T.Otobe;J.-I.Iwata;T.Nakatsukasa;M.Ueda;T.Nakatsukasa
通讯作者：
T.Nakatsukasa

T.Nakatsukasa: "Oscillator strength distribution in C3H6 isomers studied with the time dependent density functional method in the continuum"Chemical Physics Letters. 374. 613-619 (2003)

T.Nakatsukasa：“用连续介质中的时间相关密度泛函方法研究 C3H6 异构体中的振荡器强度分布”《化学物理快报》。

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0
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T.Nakatsukasa: "3D real-space calculation of the continuum response"Progress of Theoretical Physics Supplement. 146. 447 (2002)

T.Nakatsukasa：“连续响应的3D实空间计算”理论物理进展增刊。

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发表时间：
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0
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Application of an absorbing boundary condition to nuclear breakup reactions

吸收边界条件在核分裂反应中的应用

DOI：
发表时间：
2003
期刊：
Physical Review C 67
影响因子：
0
作者：
T.Nakatsukasa;T.Nakatsukasa;J.-I.Iwata;K.Nobusada;T.Otobe;J.-I.Iwata;T.Nakatsukasa;M.Ueda
通讯作者：
M.Ueda