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

该奖项完全由2021年美国救援计划法案（公法117 - 2）资助。非技术性总结该奖项支持旨在开发强大的计算工具以高精度模拟二维（2D）磁性材料物理特性的研究和教育活动。2D磁性材料是由单层原子组成的结晶固体，通常含有在一定温度以下显示磁性有序的过渡金属元素。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，并不提供可靠的或高度准确的预测2D磁性材料的物理性质。在这个项目中，以最近合成的2D磁体二硒化钒为测试案例，PI和他的团队将开发一种基于量子蒙特卡罗方法的通用程序，以高精度模拟此类系统的电子和磁性。该奖项支持教育和推广活动，包括：（1）直接本科生和研究生参与研究，（2）为不同群体的本科生组织关于2D磁性材料和计算建模工具的免费在线研讨会，这些研讨会也将被记录并向公众提供，以及（3）将研究活动中获得的数据和代码开源传播给科学界。技术概述该奖项支持旨在开发强大的计算工具以模拟强相关的两个物理特性的研究和教育活动-三维（2D）磁性材料与化学精度。目前的模拟工具，如密度泛函理论通常不提供可靠的或高度准确的预测，在这些系统中。能够以真正的从头算方式求解多体薛定谔方程的方法，如量子蒙特卡罗，对于精确建模其性质至关重要。最近合成的最有前途的2D磁体之一是二硒化钒，由于其高居里和电荷密度波转变温度。使用这种材料作为试验台，该项目的目标是开发一个通用的程序，使用量子蒙特卡罗方法模拟相关的2D磁系统，具有接近化学的准确性。该奖项支持教育和推广活动，包括：（1）直接本科生和研究生参与研究，（2）为不同的本科生群体组织关于2D磁性材料和计算建模工具的免费在线研讨会，该研讨会也将被记录并向公众提供，及（3）公开─将从研究活动中获得的数据和代码传播给科学界。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进行评估，被认为值得支持审查标准。

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.