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Development and Implementation of Quantum Computing Algorithms for the Study of Quantum Nuclear Dynamics and Vibrational Spectroscopy
Development and Implementation of Quantum Computing Algorithms for the Study of Quantum Nuclear Dynamics and Vibrational Spectroscopy
상세정보
- 자료유형
- 학위논문 서양
- 최종처리일시
- 20250211153035
- ISBN
- 9798346737940
- DDC
- 542
- 저자명
- Saha, Debadrita.
- 서명/저자
- Development and Implementation of Quantum Computing Algorithms for the Study of Quantum Nuclear Dynamics and Vibrational Spectroscopy
- 발행사항
- [Sl] : Indiana University, 2024
- 발행사항
- Ann Arbor : ProQuest Dissertations & Theses, 2024
- 형태사항
- 232 p
- 주기사항
- Source: Dissertations Abstracts International, Volume: 86-05, Section: B.
- 주기사항
- Advisor: Iyengar, Srinivasan S.
- 학위논문주기
- Thesis (Ph.D.)--Indiana University, 2024.
- 초록/해제
- 요약This thesis explores novel quantum algorithms for simulating quantum nuclear dynamics on near-term quantum simulators and quantum computers. Due to the presence of quantum nuclear effects, the quantum mechanical description of nuclei along with the exact treatment of electron correlations becomes critical in reactive processes involving light nuclei such as hydrogen. These processes are critical to a wide range of problems of technological, atmospheric, and biological significance. However, these quantum dynamical studies are deeply hindered by the exponential scaling of the computational cost involved in the accurate treatment of electron correlations in computing potential energy surfaces and the time evolution of the nuclear wavefunctions on these precisely computed surfaces. With recent theoretical and experimental advances in quantum information science, quantum computing appears to have the potential to address these otherwise intractable problems, though its advantage is still being explored. Recently, commercial quantum computing platforms have been developed, along with algorithms designed to simulate quantum mechanical processes. However, these approaches have largely been limited to strongly correlated electronic systems and chemical dynamics primarily within the harmonic approximation. In this work, we present protocols that enable the accurate simulation of quantum wavepacket dynamics on quantum computing architectures. This work focuses on first quantization analog and digital quantum algorithms for chemical dynamics simulations. We develop a mapping protocol to effect the study of such quantum nuclear dynamic problems onto generalized Ising model Hamiltonian, realizable on an ion-trap quantum hardware, as well as other quantum hardware. Towards this, we inspect the symmetries within the generalized Ising model Hamiltonian onto which we map our quantum nuclear Hamiltonian. This study allows us to characterize the general class of problems that can be simulated using such hardware systems. We further discuss quantum circuit decomposition techniques that allow more accurate and general treatments of such problems on quantum hardware. The performance of our mapping protocol and circuit decomposition method is demonstrated for a range of hydrogen-bonded systems of significance in multiple chemical problems. Our mapping protocol also allows us to emulate the wavepacket dynamics on a two-qubit ion-trap quantum computer and subsequently extract vibrational properties of the shared proton within spectroscopic accuracies. For computing vibrational properties, we also develop a new approach based on time-correlation functions that exploits the detailed information available during quantum computations. The methods discussed here form the basis for ongoing multi-dimensional quantum nuclear studies.
- 일반주제명
- Computational chemistry
- 일반주제명
- Quantum physics
- 일반주제명
- Physical chemistry
- 일반주제명
- Nuclear physics
- 일반주제명
- Atomic physics
- 기타저자
- Indiana University Chemistry
- 기본자료저록
- Dissertations Abstracts International. 86-05B.
- 전자적 위치 및 접속
- 로그인 후 원문을 볼 수 있습니다.
MARC
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■006m o d
■007cr#unu||||||||
■020 ▼a9798346737940
■035 ▼a(MiAaPQ)AAI31637614
■040 ▼aMiAaPQ▼cMiAaPQ
■0820 ▼a542
■1001 ▼aSaha, Debadrita.▼0(orcid)0009-0003-8094-2400
■24510▼aDevelopment and Implementation of Quantum Computing Algorithms for the Study of Quantum Nuclear Dynamics and Vibrational Spectroscopy
■260 ▼a[Sl]▼bIndiana University▼c2024
■260 1▼aAnn Arbor▼bProQuest Dissertations & Theses▼c2024
■300 ▼a232 p
■500 ▼aSource: Dissertations Abstracts International, Volume: 86-05, Section: B.
■500 ▼aAdvisor: Iyengar, Srinivasan S.
■5021 ▼aThesis (Ph.D.)--Indiana University, 2024.
■520 ▼aThis thesis explores novel quantum algorithms for simulating quantum nuclear dynamics on near-term quantum simulators and quantum computers. Due to the presence of quantum nuclear effects, the quantum mechanical description of nuclei along with the exact treatment of electron correlations becomes critical in reactive processes involving light nuclei such as hydrogen. These processes are critical to a wide range of problems of technological, atmospheric, and biological significance. However, these quantum dynamical studies are deeply hindered by the exponential scaling of the computational cost involved in the accurate treatment of electron correlations in computing potential energy surfaces and the time evolution of the nuclear wavefunctions on these precisely computed surfaces. With recent theoretical and experimental advances in quantum information science, quantum computing appears to have the potential to address these otherwise intractable problems, though its advantage is still being explored. Recently, commercial quantum computing platforms have been developed, along with algorithms designed to simulate quantum mechanical processes. However, these approaches have largely been limited to strongly correlated electronic systems and chemical dynamics primarily within the harmonic approximation. In this work, we present protocols that enable the accurate simulation of quantum wavepacket dynamics on quantum computing architectures. This work focuses on first quantization analog and digital quantum algorithms for chemical dynamics simulations. We develop a mapping protocol to effect the study of such quantum nuclear dynamic problems onto generalized Ising model Hamiltonian, realizable on an ion-trap quantum hardware, as well as other quantum hardware. Towards this, we inspect the symmetries within the generalized Ising model Hamiltonian onto which we map our quantum nuclear Hamiltonian. This study allows us to characterize the general class of problems that can be simulated using such hardware systems. We further discuss quantum circuit decomposition techniques that allow more accurate and general treatments of such problems on quantum hardware. The performance of our mapping protocol and circuit decomposition method is demonstrated for a range of hydrogen-bonded systems of significance in multiple chemical problems. Our mapping protocol also allows us to emulate the wavepacket dynamics on a two-qubit ion-trap quantum computer and subsequently extract vibrational properties of the shared proton within spectroscopic accuracies. For computing vibrational properties, we also develop a new approach based on time-correlation functions that exploits the detailed information available during quantum computations. The methods discussed here form the basis for ongoing multi-dimensional quantum nuclear studies.
■590 ▼aSchool code: 0093.
■650 4▼aComputational chemistry
■650 4▼aQuantum physics
■650 4▼aPhysical chemistry
■650 4▼aNuclear physics
■650 4▼aAtomic physics
■653 ▼aHydrogen bonded systems
■653 ▼aQuantum computing algorithms
■653 ▼aQuantum information processing
■653 ▼aQuantum nuclear dynamics
■653 ▼aTrapped-ion quantum computer
■653 ▼aVibrational spectroscopy
■690 ▼a0219
■690 ▼a0599
■690 ▼a0494
■690 ▼a0756
■690 ▼a0748
■71020▼aIndiana University▼bChemistry.
■7730 ▼tDissertations Abstracts International▼g86-05B.
■790 ▼a0093
■791 ▼aPh.D.
■792 ▼a2024
■793 ▼aEnglish
■85640▼uhttp://www.riss.kr/pdu/ddodLink.do?id=T17164718▼nKERIS▼z이 자료의 원문은 한국교육학술정보원에서 제공합니다.
