Theoretical Studies of Electron Dynamics in Nanometer-Sized Molecules

纳米分子中电子动力学的理论研究

基本信息

批准号：
17550024
负责人：
NOBUSADA Katsuyuki
金额：
$ 1.73万
依托单位：
Institute for Molecular Science
依托单位国家：
日本
项目类别：
Grant-in-Aid for Scientific Research (C)
财政年份：
2005
资助国家：
日本
起止时间：
2005 至 2006
项目状态：
已结题

来源：
https://kaken.nii.ac.jp/en/grant/KAKENHI-PROJECT-17550024/
关键词：
electron dynamics optical response quantum dissipation

项目摘要

Dynamics in molecular systems is classified into two categories: one is nuclear (or ion) dynamics and the other one is electron dynamics. Chemical reaction dynamics is a typical example of the nuclear dynamics. On the other hand, the electron dynamics is related to linear and nonlinear optical response, electron charge transfer, or electronic conduction in molecular junctions. Despite their importance, the electron dynamics has not yet been studied theoretically because the electron dynamics is an ultrafast process and it is difficult to take account of electron correlation accurately. We have theoretically demonstrated that circularly polarized laser pulses induce electric currents and magnetic moments in ring-shaped molecules Na_<10> and benzene. The time-dependent adiabatic local density approximation was employed for this purpose, solving the time-dependent Kohn-Sham equation in real-space and real-time. It has been found that the electric currents are induced efficiently and persist continuously even after the laser pulses were switched off provided the frequency of the applied laser pulse is in tune with the excitation energy of the electronic excited state with the dipole strength for each molecular system. The electric currents were definitely revealed to be a second order nonlinear optical response to the magnitude of the electric field. The magnetic dipole moments inevitably accompany the ring currents, so that the molecules are magnetized. The production of the electric currents and the magnetic moments in the present procedure is found to be much more efficient than that utilizing static magnetic fields. We then proceeded to develop a numerical method based on quantum Liouville equation in order to discuss electron dynamics in quantum dissipative systems.

分子系统中的动力学分为两类：一个是核（或离子）动力学，另一个是电子动力学。化学反应动力学是核动力学的典型例子。另一方面，电子动力学与分子连接中的线性和非线性光学响应，电子电荷转移或电子传导有关。尽管它们的重要性，但尚未从理论上研究电子动力学，因为电子动力学是一个超快过程，并且很难准确地考虑电子相关性。从理论上讲，我们已经证明了圆两极化的激光脉冲在环形分子Na__ <10>和苯中诱导电流和磁矩。为此，采用了时间依赖性的绝热局部密度近似，以实时和实时求解时间依赖性的Kohn-Sham方程。已经发现，即使关闭激光脉冲的频率与每个分子系统的偶极强度的电动激发态的激发能，即使关闭激光脉冲的频率，也会关闭激光脉冲的频率，也可以有效地诱导电流。肯定会发现电流是对电场大小的二阶非线性光学响应。磁偶极矩不可避免地伴随着环电流，因此分子被磁化。发现电流的产生和当前过程中的磁矩比使用静态磁场的效率要高得多。然后，我们开始基于量子liouville方程开发一种数值方法，以讨论量子耗散系统中的电子动力学。

项目成果

期刊论文数量（12）

专著数量（0）

科研奖励数量（0）

会议论文数量（0）

专利数量（0）

Efficient Numerical Method for Calculating Exciton States in Quantum Boxes

计算量子盒中激子态的有效数值方法

DOI：
发表时间：
2007
期刊：
Phys. Lett. A (in press)
影响因子：
0
作者：
Y.Kubota;K.Nobusada
通讯作者：
K.Nobusada

Electronic structure calculations at constant chemical potential toward the application to electrochemistry

恒定化学势下的电子结构计算及其在电化学中的应用

DOI：
发表时间：
2007
期刊：
Comp. Phys. Comm. (in press)
影响因子：
0
作者：
K.Shiratori;K.Nobusada
通讯作者：
K.Nobusada

Gold-Thiolate Core-in-Cage Cluster [Au25 (SCH3) 18] Shows Localized Spins in Charged States

金硫醇笼核心簇 [Au25 (SCH3) 18] 显示带电状态下的局部自旋

DOI：
发表时间：
2007
期刊：
Phys. Lett. A (in press)
影响因子：
0
作者：
T.Iwasa;K.Nobusada
通讯作者：
K.Nobusada

Photoinduced electric currents in ring-shaped molecules by circularly polarized laser pulses

DOI：
10.1103/physreva.75.032518
发表时间：
2007-03
期刊：
Physical Review A
影响因子：
2.9
作者：
K. Nobusada;K. Yabana
通讯作者：
K. Nobusada;K. Yabana

Electric currents in ring-shaped molecules induced by circularly polarized laser pulses

圆偏振激光脉冲在环形分子中引起的电流

DOI：
发表时间：
2007
期刊：
Computational Physics Communications 177
影响因子：
0
作者：
Hada;T;et. al.;羽田亨;K. Nobusada and K. Yabana;T. Otobe and K. Yabana;寺澤敏夫;K. Nobusada and K. Yabana
通讯作者：
K. Nobusada and K. Yabana