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

我们社会面临的许多关键问题都与化学有关。替代燃料、绿色能源、处方药及其影响、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知道了近一个世纪，但它导致了只能近似求解的数学方程。大多数近似方法面临着精度和成本之间的权衡，而获得正确的结果往往需要极其准确的计算。获得如此高的精度是非常耗时的。我们正在开发一套新的方法，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。 我的独特方法是利用产生定性图像的精确可解模型的解，然后在它们的基础上系统地建立，以获得正确的定量结果。这种方法结合了几种广为人知的方法的优点，同时避免了各自的缺陷。我的目标是为化学家提供一种计算工具，他们可以使用它来减少不可避免的反复试验。通过提高各地化学家的效力和效率，我们的研究将带来造福社会的新创新。

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.