CAREER: Quantum Chemistry of Macromolecules

职业：高分子量子化学

• 批准号: 1118616
• 负责人: So Hirata
• 金额: $ 42.4万
• 依托单位: University of Illinois at Urbana-Champaign
• 依托单位国家: 美国
• 项目类别: Continuing Grant
• 财政年份: 2010
• 资助国家: 美国
• 起止时间: 2010-10-01 至 2015-03-31
• 项目状态: 已结题
• 来源: https://www.nsf.gov/awardsearch/showAward?AWD_ID=1118616&HistoricalAwards=false
• 关键词: CAREER; Quantum; Chemistry; Macromolecules

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.

因此，佛罗里达大学的Hirata得到了理论与计算化学项目的CAREER奖的支持，对大分子系统的量子化学方法的发展进行研究。材料研究部的材料理论项目为该项目提供部分资金支持。Hirata的团队正在研究(1)结晶聚合物；(2)聚合物中的局域激发；(3)分子簇；(4)分子晶体。正在开发的方法识别这些系统中有效粒子间相互作用的特征长度尺度，并利用这些知识精确地进行基于距离的相互作用截断。该方法使用高斯基集从头算分子轨道和密度泛函理论来处理小分子、固体和各种大小的簇，从而弥合了量子化学和固体物理之间的差距。这项工作通过对技术上重要的系统的研究产生了广泛的影响，同时也通过平田的努力使他的学生与墨西哥和日本的同事进行国际合作。