IRES Track I: International Research Experience for Students in Computational Nanoscience

IRES Track I：计算纳米科学学生的国际研究经验

• 批准号: 1826917
• 负责人: Kalman Varga
• 金额: $ 20.37万
• 依托单位: Vanderbilt University
• 依托单位国家: 美国
• 项目类别: Standard Grant
• 财政年份: 2018
• 资助国家: 美国
• 起止时间: 2018-09-01 至 2023-08-31
• 项目状态: 已结题
• 来源: https://www.nsf.gov/awardsearch/showAward?AWD_ID=1826917&HistoricalAwards=false
• 关键词: IRES; Track; International; Research; Experience

Nanoscience is one of the most exciting areas of modern research stretching across the whole spectrum of science including: physics, engineering, chemistry, medicine and health. Computational Nanoscience addresses the challenges of this rapidly evolving field by using novel computational methods to tackle practical problems.The main objective of this project is to create international research opportunity for students and immerse them in creative computational nanoscience projects. Through the international research experience, students will become part of a new generation of computational scientists modeling outstanding problems in materials science, physics and chemistry as researchers in industry, academia, and government labs. To achieve this, students will be trained in both theoretical and practical aspects of computational modeling, and further their professional development through participation in computational projects in an international research environment. The international research framework will allow students to be practitioners and innovators in computational modeling by educating them in both fundamentals (mathematics, physics, computational tools, material science and computer science) and applications. The students will have opportunity to do research in Japan's leading research center (Tsukuba Science City), world renowned National Lab (RIKEN) and best university (University of Tokyo) and will have access to the world's best supercomputers. In addition, the students will be exposed to Japan's multifaceted culture, traditions, history and natural beauty.The proposed research presents broad training opportunities for students overarching physics, electrical engineering, material science, quantum mechanical simulations, high performance computing, and novel computational algorithms. The proposed international collaborationwill provide an unparalleled research environment for students, exposing them to the forefront of scientific challenges and technological innovations from an international podium. The projects will encourage the participation of underrepresented groups by leveraging the Vanderbilt-Fisk bridge program and by actively recruiting minority students. The students will also be introduced into therich culture and history of Japan. The host Japanese groups will also likely to benefit not only from the research outcomes but through the international cultural exchange and experience.The US students will pursue time-dependent simulations of electron and ion dynamics in nanomaterials using novel atomistic quantum mechanical approaches. These investigations will be frontier applications of time-dependent first-principles quantum mechanical calculations to describe interaction of electromagnetic fields and matter, electron transport and scattering and physics of ultracold atoms. The results of these simulations will be valuable in evaluating the experiments probing new frontiers of material science.In collaboration with Japanese research groups, researchers from VU have developed a linear scaling atomistic approach to simulate the time-dependent behavior of molecules, solids, and nanostructures in time-dependent external fields. The approach allows for the simulation of electron and ion dynamics in systems containing thousands of atoms, incorporating the effect of electromagnetic fields by coupling the time-dependent Maxwell and Schrodinger equations. The participating students will use these computer simulations tools to study various systems, including high harmonics generation in solids, interaction of laser pulses and 2D materials, ionization and fragmentation of molecules by circularly polarized light, low energy scattering of electrons and biomolecules, and other interesting cases. The students will also develop and test novel computational approaches to increase the speed and accuracy of quantum simulations.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.

纳米科学是现代研究中最令人兴奋的领域之一，涵盖了整个科学领域，包括：物理、工程、化学、医学和健康。计算纳米科学通过使用新的计算方法来解决实际问题来应对这一快速发展的领域的挑战。这个项目的主要目标是为学生创造国际研究机会，并让他们沉浸在创造性的计算纳米科学项目中。通过国际研究经验，学生将成为新一代计算科学家的一部分，作为工业、学术界和政府实验室的研究人员，对材料科学、物理和化学中的突出问题进行建模。为了实现这一目标，学生将接受计算建模的理论和实践方面的培训，并通过参与国际研究环境中的计算项目来促进他们的专业发展。国际研究框架将使学生成为计算建模的实践者和创新者，对他们进行基础(数学、物理、计算工具、材料科学和计算机科学)和应用方面的教育。这些学生将有机会在日本领先的研究中心(筑波科学城)、世界著名的国家实验室(RIKEN)和最好的大学(东京大学)进行研究，并将获得世界上最好的超级计算机。此外，学生们还将接触到日本多方面的文化、传统、历史和自然美景。拟议中的研究为学生提供了广泛的培训机会，包括物理、电气工程、材料科学、量子力学模拟、高性能计算和新颖的计算算法。拟议的国际合作将为学生提供一个无与伦比的研究环境，让他们在国际领奖台上接触到科学挑战和技术创新的前沿。这些项目将通过利用范德比尔特-菲斯克桥梁计划和积极招收少数族裔学生来鼓励代表不足的群体参与。学生们还将被介绍日本丰富的文化和历史。主办的日本小组不仅可能从研究成果中受益，还可能从国际文化交流和经验中受益。美国学生将使用新的原子量子力学方法对纳米材料中的电子和离子动力学进行随时间变化的模拟。这些研究将是含时第一原理量子力学计算的前沿应用，用于描述电磁场与物质的相互作用、电子输运和散射以及超冷原子的物理。这些模拟的结果将对探索材料科学新前沿的实验进行评估。弗吉尼亚大学的研究人员与日本研究小组合作，开发了一种线性尺度原子方法来模拟分子、固体和纳米结构在随时间变化的外场中的随时间变化的行为。这种方法可以模拟包含数千个原子的系统中的电子和离子动力学，通过耦合含时的麦克斯韦方程和薛定谔方程来考虑电磁场的影响。参与的学生将使用这些计算机模拟工具来研究各种系统，包括固体中的高次谐波产生，激光脉冲与2D材料的相互作用，分子在圆偏振光下的电离和碎裂，电子和生物分子的低能量散射，以及其他有趣的情况。学生们还将开发和测试新的计算方法，以提高量子模拟的速度和准确性。这一奖项反映了NSF的法定使命，并通过使用基金会的智力优势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

Real-space, real-time approach to quantum-electrodynamical time-dependent density functional theory

量子电动力学时间相关密度泛函理论的实空间、实时方法

• DOI: 10.1063/5.0123909
• 发表时间: 2022
• 期刊: The Journal of Chemical Physics
• 作者: Malave, Justin;Ahrens, Alexander;Pitagora, Daniel;Covington, Cody;Varga, Kálmán
• 通讯作者: Varga, Kálmán

Simulation of photo-electron spectrum and electron scattering by dual time propagation

双时间传播模拟光电子能谱和电子散射

• DOI: 10.1063/5.0045591
• 发表时间: 2021
• 期刊: The Journal of Chemical Physics
• 作者: Bhan, Luke;Covington, Cody;Rivas, Jason;Varga, Kálmán
• 通讯作者: Varga, Kálmán

Deformed explicitly correlated Gaussians

变形的显式相关高斯

• DOI: 10.1063/5.0066427
• 发表时间: 2021
• 期刊: The Journal of Chemical Physics
• 作者: Beutel, Matthew;Ahrens, Alexander;Huang, Chenhang;Suzuki, Yasuyuki;Varga, Kálmán
• 通讯作者: Varga, Kálmán

Stationary-state Electron Scattering Using a Complex Injecting Potential

使用复杂注入势的稳态电子散射

• DOI: 10.7566/jpsj.89.044002
• 发表时间: 2020
• 期刊: Journal of the Physical Society of Japan
• 影响因子: 1.7
• 作者: Tomokazu Yamaguchi, Kazuki Uchida

Matrix Elements of One Dimensional Explicitly Correlated Gaussian Basis Functions

一维显式相关高斯基函数的矩阵元素

• DOI: 10.1007/s00601-019-1539-3
• 发表时间: 2020
• 期刊: Few-Body Systems
• 影响因子: 1.6
• 作者: Zaklama, Timothy;Zhang, David;Rowan, Keefer;Schatzki, Louis;Suzuki, Yasuyuki;Varga, Kálmán
• 通讯作者: Varga, Kálmán