Quantum Dynamics of Large Molecular Systems

在这个由理论和计算科学基金会资助的项目中， 化学系的化学课程，弗雷德里克将 开发两种新的方法来准确评估 大分子系统的量子动力学 一个问题是 将大系统简化为有效的模型系统， 可管理的尺寸，仅包括临界自由度。 另一种是开发新的算法， 更大的系统直接。 申请将照片- 含扩展π系统的有机分子化学 例如二苯甲酮、联苯和顺式芪。 %%% 现代理论的一个突出挑战是 量子化学是标准量子化学 方法既准确又可行， 计算机到更大的分子系统， 化学是需要探索的。 弗雷德里克有独特的方向 并承诺取得实质性进展。

In this project funded by the Theoretical and Computational Chemistry Program of the Chemistry Division, Frederick will develop two new approaches for the accurate evaluation of the quantum dynamics of large molecular systems. One involves the reduction of large systems to effective model systems of manageable size including only the critical degrees of freedom. The other develops new algorithms to permit treatment of the larger system directly. Application will be to the photo- chemistry of organic molecules containing extended pi-systems such as benzophenone, biphenyl, and cis-stilbene. %%% One of the outstanding challenges of modern theoretical chemistry is the modification of standard quantum chemical methods which are both accurate and feasible on modern computers to larger molecular systems where much interesting chemistry is to be explored. Frederick has a unique direction of approach and offers promise of making a substantial advance.