CAREER: Density Functional Chemistry -- The Ground State and Beyond

职业：密度功能化学——基态及其他

• 批准号: 9875091
• 负责人: Kieron Burke
• 金额: $ 27.76万
• 依托单位: Rutgers University New Brunswick
• 依托单位国家: 美国
• 项目类别: Continuing Grant
• 财政年份: 1999
• 资助国家: 美国
• 起止时间: 1999-02-01 至 2004-01-31
• 项目状态: 已结题
• 来源: https://www.nsf.gov/awardsearch/showAward?AWD_ID=9875091&HistoricalAwards=false
• 关键词: CAREER; Density; Functional; Chemistry; Ground

Kieron Burke is supported by a CAREER Grant from the Theoretical and Computational Chemistry Program to develop new methods in excited state density functional theory and in time-dependent density functional theory. His applications include molecules in intense laser fields, linear and nonlinear optical response, and electronic excited states. He will also develop a workstation-based Science Vision Center and a new multidisciplinary course in computational chemistry.Density functional theory comprises one new method in computational chemistry that has proven particularly useful in treating large molecular systems such as surfaces. This work is aimed at improving the accuracy, reducing the computational cost, and extending the domain of applied density functional theory. Additionally, outreach programs to local high schools are under development, along with the establishment of a new graduate program in the Rutgers-Camden chemistry department. State-of-the-art workstations will also be incorporated into the undergraduate science curriculum at this urban campus.

Kieron Burke获得了理论和计算化学计划的职业资助，以开发激发态密度泛函理论和含时密度泛函理论的新方法。 他的应用包括分子在强激光场，线性和非线性光学响应，和电子激发态。 他还将开发一个基于工作站的科学视觉中心和一个新的多学科课程在计算化学。密度泛函理论包括一个新的方法在计算化学，已被证明特别适用于处理大分子系统，如表面。 本工作的目的是提高精度，降低计算成本，并扩大应用密度泛函理论的领域。 此外，随着罗格斯-卡姆登化学系新的研究生课程的建立，沿着正在制定对当地高中的推广方案。 国家的最先进的工作站也将纳入本科科学课程在这个城市校园。