化学发展中的理论与计算

理论与计算对现代化学的发展起着至关重要的作用。通过电子结构计算我们可以获得体系的各种性质。电子结构理论与计算的发展方向是提高对某些复杂体系的计算精度,同时提高计算效率使处理更大的体系成为可能。对三原子反应,反应动力学计算已经可以精确地考虑量子效应。多原子气相反应和复杂体系的动力学行为是目前的研究难点。统计力学与分子模拟面临的最大挑战是构造普适精确的分子力场与粗粒化模型,以及多尺度模拟方法。近年来,我国的理论与计算化学发展很快,同时也面临很大的机遇与挑战。

Theory and Computation in the Development of Chemistry

Theory and computation play an important role in the development of modern chemistry. Various properties of our interested systems can be obtained by electronic structure calculation. The direction of the development of electronic structure theory and calculation is improving its accuracy especially for some difficult systems, and also improving its efficiency to handle larger systems. For three-atom reaction, accurate dynamics with quantum effect taken into account can be obtained, while multi-atom reactions and complex systems are difficult in chemical dynamics research. The main challenge in statistic mechanics and molecular modeling is to develope universal and accurate force field, coarse grain model, and multi-scale simulation method.