First-Principles Simulation of Quantized Charge Transport in Extended Systems

扩展系统中量子化电荷传输的第一性原理模拟

• 批准号: 1954894
• 负责人: Yosuke Kanai
• 金额: $ 45.62万
• 依托单位: University of North Carolina at Chapel Hill
• 依托单位国家: 美国
• 项目类别: Standard Grant
• 财政年份: 2020
• 资助国家: 美国
• 起止时间: 2020-10-01 至 2024-09-30
• 项目状态: 已结题
• 来源: https://www.nsf.gov/awardsearch/showAward?AWD_ID=1954894&HistoricalAwards=false
• 关键词: First; Principles; Simulation; Quantized; Charge

Professor Yosuke Kanai of the University of North Carolina at Chapel Hill is supported by an award from the Chemical Theory, Models and Computational Methods Program of the Division of Chemistry and the Condensed Matter and Materials Theory Program of the Division of Materials Research to study the electron transport in extended chemical systems. His research advances computational methodologies and simulates electron motion using of a large number of processors (or separate computers) to perform a set of coordinated computations in parallel (simultaneously) - this is called massively parallel computing. They are using this technique to study microscopic details of how electrons move in materials i.e., how materials carry electrical current. This research may enable modern electronics to continue to decrease in size, while increasing in speed and complexity. A new class of materials called topological materials represents a great opportunity to improve electronics if scientists can exploit their unique electrical conductivity properties. Current scientific understanding of how chemical features in topological insulators control the unique electron transport behavior is largely lacking. By developing novel computational methods, new simulations will enable a microscopic understanding of how electron transport properties are governed at the molecular scale. The research activities will also promote science education at the undergraduate level for underrepresented minority students with interests in computational sciences, Professor Kanai engages students through summer hands-on workshops where the students build a parallel computer and learn about both hardware and software development. The student will be taught to perform electronic structure calculations and program simple code on the computers they build.The large-scale, real-time time-dependent density functional theory (TDDFT) method is formulated in the maximally-localized Wannier function (MLWF) gauge. It is used to develop a fundamental understanding of quantized charge transport in extended systems at the molecular level. Topological Floquet theory is studied beyond the typical adiabatic evolution limit by simulating quantum-mechanical electron dynamics in real chemical systems. In particular, the quantized charge transport behavior is investigated and how chemical moieties can potentially be used to control the quantized transport is studied. The work further explores the novel concept of optically gated transistors that exhibits quantized conductance. Improving the real-time TDDFT code by incorporating advanced exchange-correlation approximations via time-dependent MLWFs is an important aspect of this investigation. Professor Kanai also provides hands-on tutorials on TDDFT methodologies at workshops.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.

查佩尔山的北卡罗来纳州大学的Yosuke Kanai教授获得了化学系化学理论、模型和计算方法项目以及材料研究系凝聚态物质和材料理论项目的奖励，以研究扩展化学系统中的电子输运。 他的研究推进了计算方法，并使用大量处理器（或单独的计算机）模拟电子运动，以并行（同时）执行一组协调计算-这被称为大规模并行计算。他们正在使用这种技术来研究电子如何在材料中移动的微观细节，材料如何传导电流 这项研究可能使现代电子产品的尺寸继续减小，同时速度和复杂性增加。 如果科学家们能够利用拓扑材料独特的导电性能，这类新材料将为改善电子产品提供巨大的机会。目前，对拓扑绝缘体中的化学特征如何控制独特的电子输运行为的科学理解在很大程度上是缺乏的。通过开发新的计算方法，新的模拟将使微观的理解如何在分子尺度上控制电子传输特性。 研究活动还将促进对计算科学感兴趣的少数民族学生在本科阶段的科学教育，Kanai教授通过夏季动手研讨会吸引学生，学生们在那里建立一个并行计算机并学习硬件和软件开发。 学生将学习在自己构建的计算机上进行电子结构计算和编写简单的代码。大规模实时含时密度泛函理论（TDDFT）方法在最大定域Wannier函数（MLWF）规范中制定。它是用来发展在分子水平上的扩展系统中的量子化电荷输运的基本理解。通过模拟真实的化学体系中的量子力学电子动力学，研究了典型绝热演化极限之外的拓扑Floquet理论。特别是，量子化的电荷输运行为进行了研究，并研究了化学部分如何可能被用来控制量子化的运输。这项工作进一步探讨了新概念的光学门控晶体管，表现出量化的电导。改进的实时TDDFT代码通过将先进的交换相关近似通过时间相关MLWF是这项调查的一个重要方面。金井教授还在研讨会上提供TDDFT方法的实践指导。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而被认为值得支持。

项目成果

Molecular Control of Floquet Topological Phase in Non-adiabatic Thouless Pumping

非绝热无缝泵浦中Floquet拓扑相的分子控制

• DOI: 10.1021/acs.jpclett.3c01746
• 发表时间: 2023
• 期刊: The Journal of Physical Chemistry Letters
• 作者: Zhou, Ruiyi;Kanai, Yosuke
• 通讯作者: Kanai, Yosuke

Electron dynamics in extended systems within real-time time-dependent density-functional theory

• DOI: 10.1557/s43579-022-00273-7
• 发表时间: 2022-09-28
• 期刊: MRS COMMUNICATIONS
• 影响因子: 1.9
• 作者: Kononov, Alina;Lee, Cheng-Wei;Schleife, Andre
• 通讯作者: Schleife, Andre

Electronic Excitation Response of DNA to High-Energy Proton Radiation in Water

DNA 对水中高能质子辐射的电子激发响应

• DOI: 10.1103/physrevlett.130.118401
• 发表时间: 2023
• 期刊: Physical Review Letters
• 影响因子: 8.6
• 作者: Shepard, Christopher;Yost, Dillon C.;Kanai, Yosuke
• 通讯作者: Kanai, Yosuke

Dynamical transition orbitals: A particle–hole description in real-time TDDFT dynamics

动态跃迁轨道：实时 TDDFT 动力学中的粒子空穴描述

• DOI: 10.1063/5.0035435
• 发表时间: 2021
• 期刊: The Journal of Chemical Physics
• 作者: Zhou, Ruiyi;Kanai, Yosuke
• 通讯作者: Kanai, Yosuke