Fast Achieving High Accuracy for Both Total Energy and Density Matrix with Applications to Nanomaterials and Green Chemistry

理论化学的梦想是从第一性原理高度准确地预测复杂系统的行为。目前的理论方法要么不能以高精度一致地处理化学反应，要么受到系统规模或过程时间尺度的限制。为了实现这样一个长期目标，我在UBC的研究计划一直专注于克服这些障碍，设计更好的第一原理方案来研究复杂系统中有趣的问题，同时并重于理论进步、方法开发和现实世界应用。特别是，我一直在积极开展纳米材料中化学反应的分子模拟和建模研究，以及纳米催化方面的先驱研究，这些研究已经成为我们自己方法创新的动力。在中短期内，我们的主要目标是3个方面：1)我们将通过广泛的测试对现有的理论方法进行基准测试，找到改进的方法，并使其能够普遍应用；2)我们将启动纳米材料和纳米催化(与绿色化学相关)的计算研究，通过这些研究，我们不仅可以发现新的纳米级化学反应能力，而且可能会发现现有的理论方法可能会发现一些不尽如人意的表现；3)然后我们将积极开展对这些问题的理论理解，设计解决这些问题的解决方案，设计更强大的理论方法，并带来更好的结果。最终，我们将能够开发出高精度、超快的第一性原理方法，并将它们应用于可靠地预测复杂系统的化学和物理过程和行为，特别是在纳米科学和绿色化学中。我的研究计划的长期愿景是使用适当的计算工具为实验提供理论指导，创造智能解决方案来克服人类社会面临的严峻环境和社会经济挑战，并造福于我的HQP未来的职业生涯、加拿大的科学和技术发展以及整个加拿大的能源和环境需求。

The dream of theoretical chemistry is highly accurate predictions of the behaviors of complex systems from first principles. Current theoretical methods either cannot consistently treat chemical reactions at a high level of accuracy, or are limited by system size or the time scale of the process. To realize such a long-term goal, my research program at UBC has been focused on overcoming these obstacles to devise better first-principles schemes to study interesting problems in complex systems, with an equal emphasis on theoretical advance, method development, and real-world applications. Particularly, I have been actively conducting research in molecular simulation and modeling of chemical reactions in nanomaterials and in pioneering in nanocatalysis, which have become the driving force for our own method innovation. In the short- and medium-term time frames, our major objectives are 3 fold: 1) We will benchmark our current theoretical methods through extensive tests, find ways to improve them, and make them ready for general applications; 2) We will initiate computational studies on nanomaterials and nanocatalysis (pertinent to green chemistry), through which we not only can discover new nanoscale chemical reactivity but also might find some unsatisfactory performance by current theoretical methods; 3) We will then actively engage in theoretical understanding of these problems, devise solutions to overcome such problems, design more powerful theoretical methods, and bring out better results. Ultimately, we will be able to develop highly accurate, ultrafast first-principles methods and apply them to reliably predict chemical and physical processes and behaviors of complex systems, especially in nanoscience and green chemistry. The long-term vision of my research program is employing appropriate computational tools to provide theoretical guidance for experiments, to create smart solutions to surmount those severe environmental and socio-economic challenges facing human society, and to benefit my HQP's future careers, Canadian science and technology development, and Canadian energy and environmental needs at large.