Decoherence of Molecular Spin Qubits

分子自旋量子位的退相干

• 批准号: 2154302
• 负责人: Stefan Stoll
• 金额: $ 45万
• 依托单位: University of Washington
• 依托单位国家: 美国
• 项目类别: Continuing Grant
• 财政年份: 2022
• 资助国家: 美国
• 起止时间: 2022-05-01 至 2025-04-30
• 项目状态: 未结题
• 来源: https://www.nsf.gov/awardsearch/showAward?AWD_ID=2154302&HistoricalAwards=false
• 关键词: Decoherence; Molecular; Spin; Qubits

With support from the Chemical Structure, Dynamics, and Mechanisms-A (CSDM-A) Program in the Division of Chemistry, Professor Stefan Stoll and his research group at the University of Washington are studying the fundamental behavior of qubits (quantum bits), the essential building blocks needed for ground-breaking quantum information applications such as quantum computing and quantum sensing. A fundamental challenge in the development of qubits is their decoherence, i.e. the fact that they lose information over time. Professor Stoll and his research group are addressing this challenge by developing and validating a computational model that predicts qubit decoherence based on molecular structures. This model will have broad impact by guiding the chemical design of novel quantum materials. Additional broader impacts of the project include advanced training opportunities for students, outreach activities, and the dissemination of online educational resources, including an open-source software for EPR spectroscopy.The scientific goals of the project include modeling and understanding the physical mechanisms that cause decoherence of molecular electron spin qubits. For this purpose, the research team led by Professor Stoll is working to develop and validate a novel computational approach that quantitatively predicts electron spin decoherence in molecular spin qubits from their spatial structure. The first-principles approach combines density functional theory and molecular dynamics with many-body spin quantum dynamics. This innovative approach and its quantitative predictions will be validated by comparison with experimental data from pulse EPR (electron paramagnetic resonance) spectroscopy on a variety of molecular spin centers.This award reflects NSF's statutory mission and has been deemed worthy of support through evaluation using the Foundation's intellectual merit and broader impacts review criteria.

在化学系化学结构，动力学和机制-A（CSDM-A）计划的支持下，华盛顿大学的Stefan Stoll教授和他的研究小组正在研究量子比特（量子比特）的基本行为，量子比特是突破性量子信息应用所需的基本构建模块，如量子计算和量子传感。量子比特发展的一个根本挑战是它们的退相干，即它们随着时间的推移而丢失信息。Stoll教授和他的研究小组正在通过开发和验证一种基于分子结构预测量子位退相干的计算模型来应对这一挑战。该模型将通过指导新型量子材料的化学设计产生广泛的影响。该项目的其他更广泛的影响包括为学生提供高级培训机会，推广活动和在线教育资源的传播，包括EPR光谱学的开源软件。该项目的科学目标包括建模和理解导致分子电子自旋量子比特退相干的物理机制。为此，Stoll教授领导的研究小组正在开发和验证一种新的计算方法，该方法可以从分子自旋量子位的空间结构中定量预测电子自旋退相干。第一性原理方法结合了密度泛函理论和分子动力学与多体自旋量子动力学。这一创新方法及其定量预测将通过与脉冲EPR（电子顺磁共振）光谱对各种分子自旋中心的实验数据进行比较来验证。该奖项反映了NSF的法定使命，并通过使用基金会的知识价值和更广泛的影响审查标准进行评估，被认为值得支持。

项目成果

Computational tools for the simulation and analysis of spin-polarized EPR spectra

用于模拟和分析自旋极化 EPR 光谱的计算工具

• DOI: 10.1016/j.jmr.2023.107410
• 发表时间: 2023
• 期刊: Journal of Magnetic Resonance
• 影响因子: 2.2
• 作者: Tait, Claudia E.;Krzyaniak, Matthew D.;Stoll, Stefan
• 通讯作者: Stoll, Stefan

Mechanism of Electron Spin Decoherence in a Partially Deuterated Glassy Matrix.

• DOI: 10.1021/acs.jpclett.2c00939
• 发表时间: 2022-06-23
• 期刊: JOURNAL OF PHYSICAL CHEMISTRY LETTERS
• 影响因子: 5.7
• 作者: Jahn, Samuel M.;Canarie, Elizabeth R.;Stoll, Stefan
• 通讯作者: Stoll, Stefan