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.

北卡罗来纳大学教堂山分校的Yosuke Kanai教授得到了化学理论，模型和计算方法的奖项，并在化学材料研究部的凝结物问题和材料理论计划中，以研究扩展化学系统中的电子运输。 他的研究通过大量处理器（或单独的计算机）并行执行一组协调的计算（同时（同时），这被称为大量并行计算，他的研究进行了计算方法和模拟电子运动。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，即材料如何携带电流。 这项研究可能使现代电子设备能够继续减少尺寸，同时速度和复杂性。 如果科学家能够利用其独特的电导率特性，则称为拓扑材料的新材料代表了改善电子产品的绝佳机会。当前对拓扑绝缘体中化学特征如何控制独特的电子传输行为的科学理解在很大程度上缺乏。通过开发新的计算方法，新的模拟将使微观了解电子传输特性如何以分子尺度控制。 研究活动还将在本科阶段促进科学教育，为代表性不足的少数族裔学生对计算科学的兴趣，Kanai教授通过夏季动手操作讲习班与学生互动，在该研讨会上，学生会构建一台并行的计算机并了解硬件和软件开发。 将教导学生在其构建的计算机上执行电子结构计算和编程简单代码。实时时间依赖于时间依赖的密度功能理论（TDDFT）方法是在最大位置化的Wannier函数（MLWF）仪表中提出的。它用于在分子水平的扩展系统中对量化电荷传输的基本了解。通过模拟真实化学系统中的量子力学电子动力学，研究了拓扑浮雕理论超出典型的绝热演化极限。特别是，研究了量化的电荷运输行为，并如何使用化学部分来控制量化的运输。这项工作进一步探讨了具有量化电导率的光门传感晶体管的新颖概念。通过时间依赖的MLWFS合并高级交换相关近似来改善实时TDDFT代码是本研究的重要方面。 Kanai教授还提供有关研讨会上TDDFT方法论的动手教程。该奖项反映了NSF的法定任务，并被认为是值得通过基金会的知识分子优点和更广泛的影响评估标准通过评估来支持的。

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

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

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