在本論文中，主要是探討雙原子分子C^12 O^16系統是否可經脈衝雷射整形模擬實驗中，來達到量子計算與量子邏輯閘操作的可行性，在模擬實驗中常用於控制電場有下列兩種演算法，其一為最佳化演算法在時域下以提供最大的靈活度的方式，在頻率位置和電場振幅的排列組合中求取脈衝雷射電場，不過此電場常被質疑是否能在實際的實驗中調製出來，其二為基因演算法則是啟發式搜尋法，其主要在離散的頻域下和適當的雷射脈衝的波形範圍內進行搜尋雷射電場，但由於量子位元(qubit)逐漸往上提升，會造成搜尋發散而導致無法收斂，故此論文將兩個方法的結合，首先利用最佳化控制理論求出該量子邏輯閘的初始電場，再選取其重要頻率位置做保留，然後將電場以染色體形式做編碼和實驗參數調整之後，將其當作基因演算法初始雷射電場，最後經過基因演算法不斷演化達到最佳化可行性脈衝雷射電場，而這電場可以使在模擬實驗中完成量子邏輯閘操作。最後本論文有成功模擬1個量子位元NOT與Hadamard量子邏輯閘、2個量子位元CNOT量子邏輯閘和3個量子位元Toffoli量子邏輯閘。

In this thesis, we focus on diatomic molecular system (C^12 O^16) whether through laser pulse shaping simulation experiment to achieve quantum computation and the feasibility of quantum logic gate operations. The simulation often used two algorithms to control the electric field. One is optimal algorithm which can seek the laser pulse electric field used by the permutations between the frequency location and electric field amplitude through the greatest flexibility in the time domain, but it’s often doubt whether this electric field can be modulated in the actual experiment. Two is genetic algorithm which is a heuristic search method, the main task is search laser electric field within appropriate range of laser pulse waveform in the discrete frequency domain, due to the quantum bit (qubit) gradually raise up will cause search result divergence which led to non-convergence. Therefore, this project will be a combination of two methods which is the integrated optimal control and genetic algorithm to overcome these problems. At first, use the optimal control theory to obtain the initial electric field of the quantum logic gates and select the important frequency position to make reservations, then use by chromosomes form to encoding electric field and adjusting experimental parameter. Let it be initial electric field in genetic algorithm, and after evolving to achieve optimal feasibility pulsed laser electric field. Finally, this thesis has successfully simulated one qubit Hadamard and NOT gates, two qubit CNOT gate and three qubit Toffoli gate.

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