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涉及化学。例如，替代燃料，绿色能量，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性领域。控制所有化学的物理定律已有80多年的历史了，但不幸的是，它们导致数学方程式只能解决。大多数近似方法面临精度和成本之间的权衡，不幸的是，获得正确的结果通常需要非常准确的计算。获得如此高的精度非常耗时。我正在开发一种全新的方法，该方法可实现足够高的精度，计算成本要比现有方法少得多。我的方法通过结合了几种良好理解的方法的优势，同时避免了各自的陷阱。我的目标是为化学家提供一种计算工具，可以用来减少不可避免的实验试验和错误。通过提高各地的化学家的有效性和效率，我的研究将导致有益于社会的新创新。