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: 2021
• 资助国家: 加拿大
• 起止时间: 2021-01-01 至 2022-12-31
• 项目状态: 已结题
• 来源: https://www.nserc-crsng.gc.ca/ase-oro/Details-Detailles_eng.asp?id=719121
• 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.Fundamental and practical problems remain, however, in the application of DFT to weak (or "van der Waals") intermolecular interactions that govern biological, condensed-matter, and nanochemical systems. In 2005 we began developing a novel theory of van der Waals interactions which is now essentially complete. In the next few years we will implement this theory in new computer software of wide availability. The application of rigorous density-functional theory to biological, condensed-matter, and nanochemical problems will, for the first time, be possible by virtually all chemists.Other fundamental remaining problems in DFT will also be addressed. These include: "nonlocality" effects in molecules, "strong" interelectronic correlations in molecules, and relativistic effects (which have significant impact on the chemistry of heavy elements).

计算（或“量子”）化学是在计算机上模拟化学的科学领域。计算化学家可以使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。分子中电子运动的量子理论非常复杂，但一种称为“密度泛函理论”（DFT）的优雅方法最近在简化和降低化学计算成本方面产生了巨大影响。 DFT 是当今计算化学中大多数应用的基础。我们自己过去 25 年的工作在很大程度上促成了量子化学领域的这场 DFT 革命。然而，在将 DFT 应用于控制生物、凝聚态和纳米化学系统的弱（或“范德华”）分子间相互作用时，基本和实际问题仍然存在。 2005 年，我们开始开发一种新颖的范德华相互作用理论，该理论现已基本完成。在接下来的几年中，我们将在广泛可用的新计算机软件中实施这一理论。几乎所有化学家都将首次将严格的密度泛函理论应用于生物、凝聚态物质和纳米化学问题。DFT 中的其他基本遗留问题也将得到解决。这些包括：分子中的“非局域性”效应、分子中的“强”电子间相关性以及相对论效应（对重元素的化学有重大影响）。