LEAPS-MPS: Understanding and Enhancing Magnetism in Correlated Two Dimensional Materials at Chemical Accuracy

该奖项全部由《2021年美国救援计划法案》（公法117-2）资助。该奖项支持研究和教育活动，旨在开发强大的计算工具，以高精度模拟二维（2D）磁性材料的物理特性。二维磁性材料是由单层原子组成的结晶固体，通常含有过渡金属元素，在一定温度下显示磁性有序。近年来，由于它们在下一代传感和量子信息技术中的潜在应用，它们受到了极大的关注。一些最广泛使用的计算工具来模拟材料的性质不能提供可靠或高度准确的预测二维磁性材料的物理性质。在这个项目中，PI和他的团队将以最近合成的二维磁铁二硒化钒为例，基于量子蒙特卡罗方法开发一种通用程序，以高精度地模拟这种系统的电子和磁性能。该奖项支持教育和推广活动，包括：(1)本科生和研究生直接参与研究；(2)为不同群体的本科生组织免费的二维磁性材料和计算建模工具在线研讨会，这些研讨会也将被记录并提供给公众；(3)将从研究活动中获得的数据和代码开源传播到科学界。该奖项支持研究和教育活动，旨在开发强大的计算工具，以化学精度模拟强相关二维（2D）磁性材料的物理特性。目前的模拟工具，如密度泛函理论，通常不能在这些系统中提供可靠或高度准确的预测。能够以真正从头开始的方式求解多体薛定谔方程的方法，如量子蒙特卡罗，对于准确地模拟它们的性质至关重要。由于二硒化钒具有较高的居里温度和电荷密度，是近年来合成的最有前途的二维磁体之一。使用这种材料作为测试平台，该项目的目标是开发一种通用程序，使用量子蒙特卡罗方法以接近化学精度建模相关的二维磁性系统。该奖项支持教育和推广活动，包括：(1)本科生和研究生直接参与研究；(2)为不同群体的本科生组织免费的二维磁性材料和计算建模工具在线研讨会，这些研讨会也将被记录并提供给公众；(3)将从研究活动中获得的数据和代码开源传播到科学界。该奖项反映了美国国家科学基金会的法定使命，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。

This award is funded in whole under the American Rescue Plan Act of 2021 (Public Law 117-2).NONTECHNICAL SUMMARYThis award supports research and education activities aimed at developing robust computational tools to model physical properties of two-dimensional (2D) magnetic materials with high accuracy. 2D magnetic materials are crystalline solids consisting of a single layer of atoms typically containing transition metal elements which show magnetic ordering below a certain temperature. In recent years, they have received significant attention due to their potential applications in next-generation sensing and quantum information technologies. Some of the most widely used computational tools to model properties of materials do not provide reliable or highly accurate predictions for physical properties of 2D magnetic materials. In this project, taking the recently synthesized 2D magnet vanadium diselenide as a test case, the PI and his team will develop a universal procedure based on the Quantum Monte Carlo method to model electronic and magnetic properties of such systems with high accuracy. This award supports educational and outreach activities that include: (1) Direct undergraduate and graduate student involvement in research, (2) Organization of a free online workshop on 2D magnetic materials and computational modeling tools for a diverse group of undergraduate students, which will also be recorded and made available to the public, and (3) Open-source dissemination of the data and codes obtained from the research activities to the scientific community.TECHNICAL SUMMARYThis award supports research and education activities aimed at developing robust computational tools to model physical properties of strongly correlated two-dimensional (2D) magnetic materials with chemical accuracy. Current simulation tools such as Density Functional Theory do not typically provide reliable or highly accurate predictions in these systems. Methods that can solve the many-body Schrodinger equation in a truly ab initio manner, such as Quantum Monte Carlo, are crucial for accurately modeling their properties. One of the most promising 2D magnets that has recently been synthesized is vanadium diselenide due to its high Curie and charge density wave transition temperatures. Using this material as a test bed, the objective of this project is to develop a universal procedure to model correlated 2D magnetic systems with near chemical accuracy using Quantum Monte Carlo methods. This award supports educational and outreach activities that include: (1) Direct undergraduate and graduate student involvement in research, (2) Organization of a free online workshop on 2D magnetic materials and computational modeling tools for a diverse group of undergraduate students, which will also be recorded and made available to the public, and (3) Open-source dissemination of the data and codes obtained from the research activities to the scientific community.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.