Title

利用變分量子演算法計算分子基態能量之研究

Translated Titles

Study of Molecular Ground-State Energy Calculations Using Variational Quantum Algorithm

DOI

10.6342/NTU201903192

Authors

洪晟霖

Key Words

電子結構問題 ; 變分量子特徵解 ; 量子電腦 ; 么正耦合簇方法 ; Electronic structure problem ; VQE ; Quantum Computer ; Unitary Coupled Cluster

PublicationName

臺灣大學物理學研究所學位論文

Volume or Term/Year and Month of Publication

2019年

Academic Degree Category

碩士

Advisor

管希聖

Content Language

英文

Chinese Abstract

在量子化學計算領域中,解決大分子的電子結構問題是個重要的研究課題。量子電腦的出現提供了我們解決古典量子化學難解問題的可能性。在本論文中,我們在不同的擬設下使用稱為變分量子特徵解法的量子—古典混合演算法去模擬一些簡單的分子並比較與討論其結果。最後,我們闡明了可以在不影響能量準確度的情形下減少基於么正耦合簇單激發與雙激發方法擬設的變數數量,進而減少此擬設在量子電腦上的邏輯閘使用量。

English Abstract

Solving electronic structure problems for large molecules is an important research topic in quantum computational chemistry. Quantum computers provide a possibility for solving these quantum chemistry problems that are intractable classically. In this thesis, we use the hybrid-quantum classical algorithm — variational quantum eigensolver (VQE) to simulate the molecular energies of some simple molecules based on two different kinds of ansatzes and discuss their results. In particular, we illustrate the number of parameters of unitary coupled-cluster with single- and double-excitation (UCCSD) ansatz can be educed without the loss of accuracy in energy difference.

Topic Category 基礎與應用科學 > 物理
理學院 > 物理學研究所
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