CAREER: Quantum Chemistry of Macromolecules

因此，佛罗里达大学的平田获得了理论和计算化学项目的职业奖的支持，以开展大分子系统量子化学方法发展的研究。 材料研究部的材料理论计划为该项目提供部分资金支持。平田的小组正在研究（1）结晶聚合物;（2）聚合物中的局部激发;（3）分子簇;和（4）分子晶体。 正在开发的方法认识到在这些系统中的有效粒子间相互作用的特征长度尺度，并使用这一知识，使精确的相互作用的基于距离的截断。 该方法使用高斯基组从头计算分子轨道和密度泛函理论来处理小分子、固体和各种尺寸的团簇，从而弥合了量子化学和固态物理之间的差距。这项工作通过研究技术上重要的系统产生了广泛的影响，也通过平田的努力让他的学生参与与墨西哥和日本同事的国际合作。

So Hirata of the University of Florida is supported by a CAREER award from the Theoretical and Computational Chemistry program to carry out research on the development of quantum chemical methods for macromolecular systems. The Materials Theory program within the Division of Materials Research is providing partial funding support for this project. Hirata's group is studying (1) crystalline polymers; (2)localized excitations in polymers; (3) molecular clusters; and (4) molecular crystals. The methods being developed recognize the characteristic length scale of effective interparticle interactions in these systems and use this knowledge to make exact the distance-based truncation of the interactions. The approach uses Gaussian-basis-set ab initio molecular orbital and density functional theories to treat both small molecules, solids and clusters of all sizes, thereby bridging the gap between quantum chemistry and solid state physics.The work is having a broad impact through the study of technologically important systems, but also through Hirata's efforts to involve his students in international collaborations with Mexican and Japanese colleagues.