Theoretical studies of the electronic structure and energetics of condensed matter

凝聚态物质电子结构和能量学的理论研究

• 批准号: 6717-2006
• 负责人: Stott, Malcolm
• 金额: $ 2.94万
• 依托单位: Queen's University
• 依托单位国家: 加拿大
• 项目类别: Discovery Grants Program - Individual
• 财政年份: 2007
• 资助国家: 加拿大
• 起止时间: 2007-01-01 至 2008-12-31
• 项目状态: 已结题
• 来源: https://www.nserc-crsng.gc.ca/ase-oro/Details-Detailles_eng.asp?id=364740
• 关键词: Theoretical; studies; electronic; structure; energetics

The electrons in a solid or liquid, or a molecule form the glue that hold the atoms together and determine the microscopic arrangement of the atoms, and ultimately the large scale structural properties. The electrons move according to quantum mechanics, and interact with one another and with the slow moving ions. The total energy of this complex system of many interacting particles determines the forces acting on the atoms, and consequently how they move and where they prefer to reside. This work investigates ways to deal with the electrons so that energy and forces can be calculated with existing computing power and with enough accuracy to allow prediction of materials properties. We propose to investigate the electron kinetic energy with the aim of developing an accurate but efficient way of treating it, as this contribution to the energy is presently a bottleneck in the methods. The methods are used to study the properties of systems which are of basic scientific interest, and materials which have useful electronic or structural properties. Two examples of systems of interest are: (i) Natural animal bone and synthetic bone are calcium phosphates containing various inpurities that influence the bioactivity. We have developed unique expertise in simulating these materials and will next focus attention on the nature of the interfaces between these materials and body fluid which is where biological action takes place. (ii) Regular arrays of clusters of a few atoms can form on an exposed silicon surface. These "magic" clusters are intersting in themselves and may have device applications. There are indications that magic clusters may also form on a germanium surface. We propose to investigate the way they might form and their properties.

固体或液体或分子中的电子形成粘合剂，将原子聚集在一起，并决定原子的微观排列，最终决定大规模的结构性质。电子根据量子力学运动，相互作用，并与缓慢运动的离子相互作用。这个由许多相互作用的粒子组成的复杂系统的总能量决定了作用在原子上的力，从而决定了它们如何移动，以及它们倾向于居住在哪里。这项工作研究了处理电子的方法，以便用现有的计算能力和足够的精度计算能量和力，以便能够预测材料的性质。我们建议研究电子动能，目的是开发一种准确而有效的方法来处理它，因为这对能量的贡献是目前方法中的一个瓶颈。这些方法被用来研究具有基本科学意义的系统的性质，以及具有有用的电子或结构性质的材料。感兴趣的系统的两个例子是：(I)天然动物骨和合成骨是含有影响生物活性的各种杂质的磷酸钙。我们已经在模拟这些材料方面开发了独特的专业知识，接下来将把注意力集中在这些材料和体液之间的界面的性质上，这是发生生物作用的地方。(Ii)在裸露的硅表面上可以形成由几个原子组成的规则阵列。这些“神奇”的星团本身就很有趣，可能会有设备应用。有迹象表明，魔术星团也可能在锗表面形成。我们建议研究它们可能形成的方式和它们的性质。