CDS&E: Quantum Monte Carlo Methods for Electron Correlations and Spin-Orbit Effects in Low-Dimensional Materials

CDS

• 批准号: 1410639
• 负责人: Lubos Mitas
• 金额: $ 25.8万
• 依托单位: North Carolina State University
• 依托单位国家: 美国
• 项目类别: Continuing Grant
• 财政年份: 2014
• 资助国家: 美国
• 起止时间: 2014-07-15 至 2018-06-30
• 项目状态: 已结题
• 来源: https://www.nsf.gov/awardsearch/showAward?AWD_ID=1410639&HistoricalAwards=false
• 关键词: CDS& Quantum; Monte; Carlo; Methods

NON-TECHNICAL SUMMARYThis award supports theoretical and computational research on properties and behavior of interacting quantum systems. This is one of the most impactful frontiers of current condensed matter and materials physics. In particular, low-dimensional structures with sizes of the order of a nanometer (one billionth the size of a meter) with various competing interactions between the electrons and their spatial and spin degrees of freedom offer new and unprecedented opportunities for the development of new materials and devices with ultralow power consumption and ultrafast processing speeds. The key barrier that hampers the realization of this potential is our limited knowledge of how to efficiently and accurately describe, modify and control the relevant quantum mechanisms. The PI and his group will focus on high-performance computational approaches for solving the underlying fundamental equations and establish a new set of tools for analysis of quantum phenomena and for discovery of new materials made up of nanometer-sized components. The proposed methodology is based on an optimized combination of sophisticated analytical constructions, robust and effective simulation approaches, and high performance of large parallel computing platforms. The computational developments will become a part of an open source simulation package for use by research communities at large. Inherent part of the effort will be the training of a graduate student in advanced simulation methods and the physics of nanometer-sized systems. Such training is expected to provide multiple opportunities for a future career in scientific research. The educational impact of this research will be further enhanced through expansion of the curriculum at North Carolina State University by developing a graduate computational physics course with emphasis on simulations of quantum systems and related topics with broad interest across physics, chemistry, materials and engineering disciplines.TECHNICAL SUMMARY This award supports computational and theoretical research focused on the development of computational quantum Monte Carlo methods for studies of low-dimensional materials. First, novel approaches for constructions of many-body pairing wave functions will be established using effective Hamiltonians with explicit inclusion of pairing effects based on pair density matrices. This will provide the key inputs for correlated trial wave function constructions in a robust and systematic manner so that electron correlations will be described consistently across varying spin-polarizations and symmetries. As a result, the quantum Monte Carlo accuracy for important quantities such as binding and dissociation energies, spin gaps, and excitations will increase very significantly when compared with mainstream electronic structure approaches. Second, quantum Monte Carlo methods for treating spins as genuine quantum variables will be developed and implemented for routine use in calculations of systems with important spin interactions. This development will break new ground in electronic structure calculations and will make studies of materials with significant spin-orbit effects and systems with non-collinear spins or topologically ordered states possible in a many-body wave function setting. The planned applications and prototypes target promising research challenges in low-dimensional and spintronic nanomaterials such as doped graphene and related systems. The computational developments will become a part of an open source simulation package for use by research communities at large. Inherent part of the effort will be the training of a graduate student in advanced simulation methods and the physics of nanometer-sized systems. Such training is expected to provide multiple opportunities for a future career in scientific research. The educational impact of this research will be further enhanced through expansion of the curriculum at North Carolina State University by developing a graduate computational physics course with emphasis on simulations of quantum systems and related topics with broad interest across physics, chemistry, materials and engineering disciplines.

非技术摘要该奖项支持对相互作用的量子系统的性质和行为的理论和计算研究。这是当前凝聚态物质和材料物理学最具影响力的前沿之一。特别是，尺寸为纳米（十亿分之一米）量级的低维结构，以及电子及其空间和自旋自由度之间的各种竞争相互作用，为开发具有超低功耗和超快处理速度的新材料和器件提供了前所未有的新机会。阻碍实现这一潜力的关键障碍是我们对如何高效、准确地描述、修改和控制相关量子机制的了解有限。 PI 和他的团队将专注于解决基本方程的高性能计算方法，并建立一套新的工具来分析量子现象和发现由纳米尺寸组件组成的新材料。所提出的方法基于复杂的分析结构、稳健有效的模拟方法以及大型并行计算平台的高性能的优化组合。计算开发将成为开源模拟包的一部分，供广大研究社区使用。这项工作的内在部分将是对研究生进行高级模拟方法和纳米系统物理学的培训。此类培训预计将为未来的科学研究职业提供多种机会。通过扩展北卡罗莱纳州立大学的课程，开发研究生计算物理课程，重点关注量子系统的模拟以及物理、化学、材料和工程学科广泛感兴趣的相关主题，将进一步增强这项研究的教育影响。 技术摘要 该奖项支持专注于开发用于低维材料研究的计算量子蒙特卡罗方法的计算和理论研究。首先，将使用有效的哈密顿量建立构建多体配对波函数的新方法，并明确包含基于配对密度矩阵的配对效应。这将以稳健和系统的方式为相关试验波函数构造提供关键输入，以便在不同的自旋极化和对称性上一致地描述电子相关性。因此，与主流电子结构方法相比，结合能和解离能、自旋能隙和激发等重要量的量子蒙特卡罗精度将显着提高。其次，将开发和实施将自旋视为真正量子变量的量子蒙特卡罗方法，以便在具有重要自旋相互作用的系统的计算中常规使用。这一进展将在电子结构计算方面开辟新天地，并使研究具有显着自旋轨道效应的材料以及在多体波函数设置中具有非共线自旋或拓扑有序态的系统成为可能。计划的应用和原型针对低维和自旋电子纳米材料（例如掺杂石墨烯和相关系统）的有前景的研究挑战。计算开发将成为开源模拟包的一部分，供广大研究社区使用。这项工作的内在部分将是对研究生进行高级模拟方法和纳米系统物理学的培训。此类培训预计将为未来的科学研究职业提供多种机会。这项研究的教育影响将通过扩展北卡罗莱纳州立大学的课程，开发研究生计算物理课程，重点是量子系统的模拟以及物理、化学、材料和工程学科广泛感兴趣的相关主题，进一步增强该研究的教育影响。