Density-functional theory and computational chemistry

密度泛函理论和计算化学

• 批准号: 44267-2011
• 负责人: Becke, Axel
• 金额: $ 4.04万
• 依托单位: Dalhousie University
• 依托单位国家: 加拿大
• 项目类别: Discovery Grants Program - Individual
• 财政年份: 2014
• 资助国家: 加拿大
• 起止时间: 2014-01-01 至 2015-12-31
• 项目状态: 已结题
• 来源: https://www.nserc-crsng.gc.ca/ase-oro/Details-Detailles_eng.asp?id=544959
• 关键词: Density; functional; theory; computational; chemistry

Computational (or "quantum") chemistry is a field of science that simulates chemistry on computers. Computational chemists can predict the structures, properties, and spectra of small and large molecules, and the directions and energetics of chemical reactions, using quantum theory and quantum-theory-based computer software. The quantum theory of the motions of electrons in molecules is very complicated, but an elegant approach called "density-functional theory" (DFT) has had enormous recent impact in simplifying and reducing the cost of chemical computations. DFT underlies most applications in computational chemistry today. Our own work over the past 25 years is largely responsible for this DFT revolution in quantum chemistry.

计算(或“量子”)化学是在计算机上模拟化学的一个科学领域。计算化学家可以利用量子理论和基于量子理论的计算机软件来预测小分子和大分子的结构、性质和光谱，以及化学反应的方向和能量。电子在分子中运动的量子理论是非常复杂的，但一种被称为密度泛函理论(DFT)的优雅方法最近在简化和降低化学计算的成本方面产生了巨大的影响。DFT是当今计算化学中大多数应用的基础。我们在过去25年中的工作在很大程度上要归功于量子化学中的这场DFT革命。