臺灣博碩士論文加值系統

本文應用了自作用修正的隨時變密度泛涵理論和非微擾的數值計算方法，計算阿秒脈衝激發和遠紅外雷射驅動中氫、氦和氖原子的光子發射譜，藉由改變阿秒脈衝和遠紅外雷射的時間差，我們可以觀察到半雷射周期的震盪以及能階的改變。這種現象已從吸收光譜實驗上觀察到，我們也計算出激發態的電子機率隨時間差有著相同的週期震盪，我們從兩個光子吸收觀點來解釋這種現象。

We present an ab initio method to study the sub-cycle dynamics of hydrogen, helium and neon atoms in near-infrared(NIR) laser fields subject to excitation by a single extreme ultraviolet attosecond pulse(SAP). We extended the self-interaction-free time-dependent density functional theory(TD-KLI-SIC) to describe multi-electron system and solve the time-dependent Kohn-Sham equations by time-dependent generalized pseudospectral(TDGPS) method. We calculated the photon emission spectra and population of several excited states as the function of the time delay between the NIR pulse and SAP. The phenomena can be explain by two-photon absorption.

Contents ii
List of Figures iv
1 Introduction 1
1.1 Attosecond Physics . . . . . . . . . . . . . . . . . . . . . . . . . . . . 1
1.2 Real-time observation with attosecond technology . . . . . . . . . . . 2
1.3 Sub-cycle AC stark shift . . . . . . . . . . . . . . . . . . . . . . . . . 3
1.4 Purpose of this work . . . . . . . . . . . . . . . . . . . . . . . . . . . 5
2 Theory and Method 6
2.1 Time-dependent Generalized Pseudospectral Method . . . . . . . . . 6
2.1.1 The eigenvalues problem . . . . . . . . . . . . . . . . . . . . . 6
2.1.2 Time propagation . . . . . . . . . . . . . . . . . . . . . . . . . 11
2.2 Time-Dependent Density Functional Theory . . . . . . . . . . . . . . 15
2.2.1 Density Functional Theory and Kohn-Sham scheme . . . . . . 15
2.2.2 Optimized Effective Potential method and Krieger-Li-Iafrate approximation . . . . . . . . . . . . . . . . . . . . . . . . . . 17
2.2.3 KLI-SIC method . . . . . . . . . . . . . . . . . . . . . . . . . 18
2.2.4 TD-KLI-SIC method . . . . . . . . . . . . . . . . . . . . . . . 20
2.3 Implement of numerical methods on graphics processing unit . . . . . 22
2.3.1 GPU architecture . . . . . . . . . . . . . . . . . . . . . . . . . 23
2.3.2 Implementation on GPU . . . . . . . . . . . . . . . . . . . . . 26
2.3.3 Result . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 27
3 Result and Discussion 28
3.1 Hydrogen . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 28
3.2 Helium . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 38
3.3 Neon . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 44
4 Conclusions and Perspectives 50
Bibliography 51

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