Methodological and Conceptual Development and Design of Functional Materials

理论化学的梦想是从第一原理高度精确地预测凝聚相现象。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。基于我们最近的一些研究进展，我们将在方法和概念方面进一步发展该理论，包括基本粒子的内部结构，有效的部分电荷分析，有效的键强度指标，用于自洽场计算的更稳健的收敛加速方案，估计大复杂分子形成时间的一般精确方法，和更高效的玻恩-奥本海默从头算分子动力学。在同一资助期内，我们还将从事计算化学的应用方面，包括沸石药物输送系统，超高能量密度分子，纳米催化系统和极端条件下的化学键合的研究项目。最后，理论技术将成熟，为科学界提供一个可靠的工具，以提供定性和定量的微观理解复杂系统中的基本机制，并获得洞察自然的方面，不能很容易地通过实验手段探测。

The dream of theoretical chemistry is highly accurate predictions of condensed-phase phenomena 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. Based on some of our recent research advancement, we will further develop the theory in the methodological and conceptual fronts, including internal structures of elementary particles, efficient partial charge analyses, effective bond-strength indicators, more robust convergence acceleration schemes for self-consistent field calculations, general accurate method of estimating the enthalpies of formation for large complex molecules, and more efficient Born-Oppenheimer ab initio molecular dynamics. In the same grant period, we will also engage in the applied side of computational chemistry involving research projects on zeolite-based drug delivery systems, super-high-energy-density molecules, nanosized catalytic systems, and chemical bonding under extreme conditions. In the end, the theoretical techniques will be matured to offer the scientific community a reliable vehicle to provide qualitatively and quantitatively microscopic understanding of basic mechanisms in complex systems, and to gain insights into aspects of nature that cannot be easily probed by experimental means.