Universally Applicable Model Wavefunction Forms for Strong and Weak Electron Correlation in Quantum Chemistry

量子化学中强电子关联和弱电子关联的通用模型波函数形式

• 批准号: RGPIN-2017-05566
• 负责人: Johnson, Paul
• 金额: $ 1.97万
• 依托单位: Université Laval
• 依托单位国家: 加拿大
• 项目类别: Discovery Grants Program - Individual
• 财政年份: 2019
• 资助国家: 加拿大
• 起止时间: 2019-01-01 至 2020-12-31
• 项目状态: 已结题
• 来源: https://www.nserc-crsng.gc.ca/ase-oro/Details-Detailles_eng.asp?id=681992
• 关键词: Universally; Applicable; Model; Wavefunction; Forms

Many of the critical issues facing our society involve chemistry. Alternative fuels, green energy, prescription drugs and their effects, high temperature superconductors, and recyclable materials are all active areas of chemical research. The physical laws which govern all of chemistry have been known for nearly a century but lead to mathematical equations that can only be solved approximately. Most approximate methods face a trade-off between accuracy and cost, and obtaining the correct result often requires extremely accurate calculations. Obtaining such high accuracy is excruciatingly time-consuming. We are developing a set of new approaches that will achieve sufficiently high accuracy with much less computational cost than existing methods. ***My unique approach is based upon utilizing the solutions of exactly solvable models that produce the qualitative picture, then systematically building upon them to obtain the correct quantitative result. This approach combines the advantages of several well-understood approaches, while avoiding their respective pitfalls. My goal is to provide chemists a computational tool that they can use to reduce the inevitable trial-and-error of experiments. By increasing the effectiveness and efficiency of chemists everywhere, our research will lead to new innovations that benefit society.

我们社会面临的许多关键问题都涉及化学。替代燃料、绿色能源、处方药及其作用、高温超导体和可回收材料都是化学研究的活跃领域。支配所有化学的物理定律已经为人所知近一个世纪，但导致的数学方程只能近似求解。大多数近似方法都面临着精度和成本之间的权衡，获得正确的结果往往需要极其精确的计算。获得如此高的准确度非常耗时。我们正在开发一套新方法，这些方法将以比现有方法少得多的计算成本实现足够高的精度。 ***我独特的方法是基于利用精确可解模型的解决方案来产生定性图像，然后系统地在此基础上构建以获得正确的定量结果。这种方法结合了几种众所周知的方法的优点，同时避免了它们各自的陷阱。我的目标是为化学家提供一种计算工具，他们可以用它来减少实验中不可避免的试错。通过提高世界各地化学家的有效性和效率，我们的研究将带来造福社会的新创新。