Modelling in the best of all possible worlds: Exploiting the advantages of Density Functional Theory and correlated wavefunctions in an efficient 1-electron Reduced Density Matrix approach based on th

在所有可能的世界中进行最好的建模：在基于密度泛函理论和相关波函数的高效单电子降低密度矩阵方法中利用密度泛函理论和相关波函数的优势

• 批准号: 405677-2011
• 负责人: Johnson, Paul
• 金额: $ 3.64万
• 依托单位: McMaster University
• 依托单位国家: 加拿大
• 项目类别: Vanier Canada Graduate Scholarships - Doctoral
• 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=515567
• 关键词: Modelling; best; possible; worlds; Exploiting

The solutions to many of the critical issues facing our society involve chemistry. For example, 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 over 80 years, but unfortunately, they lead to mathematical equations that can only be solved approximately. Most approximate methods face a trade-off between accuracy and cost and, unfortunately, obtaining the correct result often requires extremely accurate calculations. Obtaining such high accuracy is excruciatingly time-consuming. I am developing an entirely new approach that achieves sufficiently high accuracy with much less computational cost than existing methods. My approach works by combining 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, my research will lead to new innovations that benefit society.

我们社会面临的许多关键问题的解决方案都涉及化学。例如，替代燃料、绿色能源、处方药及其作用、高温超导体、可回收材料等都是化学研究的活跃领域。支配所有化学的物理定律已经知道了80多年，但不幸的是，它们导致了只能近似求解的数学方程。大多数近似方法都面临着精度和成本之间的权衡，不幸的是，获得正确的结果往往需要非常精确的计算。获得如此高的精度是极其耗时的。我正在开发一种全新的方法，它可以实现足够高的精度，而计算成本比现有方法低得多。我的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个计算工具，他们可以用它来减少实验中不可避免的试错。通过提高各地化学家的效率和效率，我的研究将带来有益于社会的新创新。