Electronic structure theory: electron transport and density functional theory

电子结构理论：电子输运和密度泛函理论

• 批准号: 238404-2011
• 负责人: Ernzerhof, Matthias
• 金额: $ 3.28万
• 依托单位: Université de Montréal
• 依托单位国家: 加拿大
• 项目类别: Discovery Grants Program - Individual
• 财政年份: 2012
• 资助国家: 加拿大
• 起止时间: 2012-01-01 至 2013-12-31
• 项目状态: 已结题
• 来源: https://www.nserc-crsng.gc.ca/ase-oro/Details-Detailles_eng.asp?id=514360
• 关键词: Electronic; structure; theory; electron; transport

Many areas of modern biology, geology, chemistry, physics, materials science etc., share a common theoretical framework. The most important component of this framework is the quantum theory of electrons (electronic structure theory). It not only enables us to understand the physical and chemical properties of the molecules, nano structures, solids and such, it also allows us to predict them with computer simulations. In our research, we want to improve the available electronic structure theories and develop new ones. In particular, we focus on solving problems of molecular electronics, where electronic devices are built from individual molecules, and we focus on advancing density functional theory, which provides presently the most powerful tools for computational modeling.

现代生物学、地质学、化学、物理学、材料科学等许多领域，有共同的理论框架。这个框架中最重要的组成部分是电子的量子理论（电子结构理论）。它不仅使我们能够理解分子、纳米结构、固体等的物理和化学性质，还使我们能够通过计算机模拟来预测它们。在我们的研究中，我们希望改进现有的电子结构理论和发展新的理论。特别是，我们专注于解决分子电子学问题，其中电子设备是由单个分子构建的，并且我们专注于推进密度泛函理论，它为计算建模提供了目前最强大的工具。