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始终以高精度处理化学反应，要么受到系统大小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的研究项目一直致力于克服这些障碍，设计出更好的第一原理方案来研究复杂系统中的有趣问题，同时重视理论进步、方法开发和实际应用。特别是，我一直在积极进行分子模拟和纳米材料中的化学反应建模的研究，并在纳米催化方面开拓，这已成为我们自己的方法创新的动力。在短期和中期的时间框架内，我们的主要目标有三个方面：1）我们将通过广泛的测试来衡量我们目前的理论方法，找到改进它们的方法，并使它们为一般应用做好准备; 2）我们将启动纳米材料和纳米催化的计算研究（与绿色化学有关），通过它我们不仅可以发现新的纳米化学反应性，而且可能发现一些现有理论方法不能满足的性能;（3）积极从理论上认识这些问题，提出解决问题的办法，设计更有力的理论方法，取得更好的效果。最终，我们将能够开发出高度准确，超快的第一性原理方法，并将其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采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，以克服人类社会面临的严重环境和社会经济挑战，并使我的HQP的未来职业生涯，加拿大科学和技术发展，以及加拿大能源和环境需求。

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.