Methodological and Conceptual Development and Design of Functional Materials

理论化学的梦想是从第一性原理对凝聚态现象进行高度精确的预测。目前的理论方法要么不能始终如一地以高精确度处理化学反应，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、更稳健的自洽场计算收敛加速方案、估计大型复杂分子生成焓的一般准确方法、以及更高效的Born-Oppenheimer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的研究项目，包括基于沸石的药物输送系统、超高能量密度分子、纳米级催化系统和极端条件下的化学键。最后，理论技术将趋于成熟，为科学界提供一种可靠的工具，以提供对复杂系统中基本机制的定性和定量微观理解，并获得通过实验手段无法轻易探测的自然方面的见解。

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.