Many-Body Computational Methods for Electronic Structure of Cluster and Molecular Nanosystems

团簇和分子纳米系统电子结构的多体计算方法

• 批准号: 0102668
• 负责人: Lubos Mitas
• 金额: $ 15万
• 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: 2001
• 资助国家: 美国
• 起止时间: 2001-06-01 至 2005-05-31
• 项目状态: 已结题
• 来源: https://www.nsf.gov/awardsearch/showAward?AWD_ID=0102668&HistoricalAwards=false
• 关键词: Many; Body; Computational; Methods; Electronic

0102668MitasThis award supports research on many-body computational approaches for electronic and atomic structures of real materials. Research focuses on further developing quantum Monte Carlo (QMC) methods and on their applications to nanoscale systems. One focus of the work is to expand the capabilities of QMC for calculations of Born-Oppenheimer forces on ions, excited states and optical absorption, the effects of zero point motion on excitations in systems with light atoms. The PI will use QMC together with these enhancements, to investigate molecular nanosystems and clusters with promising potential for scientific discoveries and applications. Specific activities include: determining the electronic structure of thiolate derivatives which are being explored as prototypes for molecular devices, and determining optical and structural properties, and excited states of SinHm and SinOlHm nanocrystals which exhibit ultrabright luminescence effects. An important aspect of this activity is the training of undergraduates and graduate students in advanced electronic structure methods and in efficient use of parallel and distributed computational platforms at national supercomputing facilities.%%%This grant supports research and education in computational methods that can determine the quantum states of electrons and their excitation energies in nanostructures to high accuracy. The PI plans to develop extensions of existing methods to enable the accurate determination of atomic positions, electronic excited states, and optical absorption spectra. These enhanced quantum Monte Carlo-based tools will be applied to specific nanoscale structures of atoms and molecules that are of fundamental interest and may have direct impact on nanoelectronics and other emerging technologies.***

0102668 MITASTHIS奖支持对真实材料的电子和原子结构多体计算方法的研究。 研究重点是进一步开发量子蒙特卡洛（QMC）方法及其在纳米级系统中的应用。 这项工作的一个重点是扩大QMC的能力来计算离子，激发态和光吸收的生产力，这是零点运动对具有光原子的系统激发的影响。 PI将使用QMC以及这些增强功能，以研究具有科学发现和应用潜力的有希望的分子纳米系统和簇。 特定活动包括：确定作为分子装置原型探索的硫醇衍生物的电子结构，并确定光学和结构特性，以及SINHM和Sinolhm纳米晶体的激发态，这些状态表现出超运转的发光作用。这项活动的一个重要方面是对高级电子结构方法的大学生和研究生进行培训，并有效利用国家超级计算设施的平行和分布式计算平台。%% %%这项赠款支持计算方法中的研究和教育，这些方法可以确定可以确定电子的量子状态及其在Nananostructures中的量子状态，以确定纳米结构中的激发能力。 PI计划开发现有方法的扩展，以准确确定原子位置，电子激发态和光吸收光谱。这些增强的基于蒙特卡洛的工具将应用于具有基本兴趣的原子和分子的特定纳米级结构，并可能直接影响纳米电子和其他新兴技术。***