자료유형  

 학위논문

Control Number  

0016932582

International Standard Book Number  

9798379833053

Dewey Decimal Classification Number  

500

Main Entry-Personal Name  

Bian, Teng.

Publication, Distribution, etc. (Imprint  

[S.l.] : Purdue University., 2020

Publication, Distribution, etc. (Imprint  

Ann Arbor : ProQuest Dissertations & Theses, 2020

Physical Description  

1 online resource(92 p.)

General Note  

Source: Dissertations Abstracts International, Volume: 85-01, Section: B.

General Note  

Advisor: Kais, Sabre.

Dissertation Note  

Thesis (Ph.D.)--Purdue University, 2020.

Restrictions on Access Note  

This item must not be sold to any third party vendors.

Summary, Etc.  

요약This dissertation concerns the development of quantum computing algorithms for solving electronic structure problems. Three projects are contained: comparison of quantum computing methods for the water molecule, the design and implementation of Fully Controlled Variational Quantum Eigensolver(FCVQE) method, and quantum computing for atomic and molecular resonances.Chapter 1 gives a general introduction to quantum computing and electronic structure calculations. It includes basic concepts in quantum computing, such as quantum bits (qubits), quantum gates, and an important quantum algorithm, Phase Estimation Algorithm(PEA). It also shows the procedure of molecular Hamiltonian derivation for quantum computers.Chapter 2 discusses several published quantum algorithms and original quantum algorithms to solve molecules' electronic structures, including the Trotter-PEA method, the first- and second-order Direct-PEA methods, Direct Measurement method, and pairwise Variational Quantum Eigensolver(VQE) method. These quantum algorithms are implemented into quantum circuits simulated by classical computers to solve the ground state energy and excited state energies of the water molecule. Detailed analysis is also given for each method's error and complexity.Chapter 3 proposes an original design for VQE, which is called Fully Controlled Variational Quantum Eigensolver(FCVQE). Based on Givens Rotation matrices, this design constructs ansatz preparation circuits exploring all possible states in the given space. This method is applied to solving the ground state energy curves for different molecules, including NaH, H2O, and N2. The results from simulators turn out to be accurate compared with exact solutions. Gate complexity is discussed at the end of the chapter.Chapter 4 attempts to apply quantum simulation to atomic and molecular resonances. The original design implements the molecule's resonance Hamiltonian into the quantum circuit, and the resonance properties can be obtained from the final measurement results. It is shown that the resonance energy and width of a model system can be calculated by executing the circuit using Qiskit simulators and IBM real quantum computers as well. A proof of concept is also shown for the resonance properties of a real molecule, H2-. In the future, when there are more available qubits, longer coherence time, and less noise in quantum computers, this method can be used for larger molecular systems with better accuracy.

Subject Added Entry-Topical Term  

Decomposition.

Subject Added Entry-Topical Term  

Chemistry.

Subject Added Entry-Topical Term  

Quantum computing.

Subject Added Entry-Topical Term  

Computers.

Subject Added Entry-Topical Term  

Eigenvalues.

Subject Added Entry-Topical Term  

Energy.

Subject Added Entry-Topical Term  

Error analysis.

Subject Added Entry-Topical Term  

Computational chemistry.

Subject Added Entry-Topical Term  

Mathematics.

Added Entry-Corporate Name  

Purdue University.

Host Item Entry  

Dissertations Abstracts International. 85-01B.

Host Item Entry  

Dissertation Abstract International

Electronic Location and Access  

로그인을 한후 보실 수 있는 자료입니다.

Control Number  

joongbu:643381