CAREER: Time-Dependent Density Functional Theory for Atoms, Molecules, and Quantum Dots

职业：原子、分子和量子点的时变密度泛函理论

• 批准号: 0547913
• 负责人: Neepa Maitra
• 金额: $ 53.66万
• 依托单位: CUNY Hunter College
• 依托单位国家: 美国
• 项目类别: Continuing Grant
• 财政年份: 2006
• 资助国家: 美国
• 起止时间: 2006-05-01 至 2011-04-30
• 项目状态: 已结题
• 来源: https://www.nsf.gov/awardsearch/showAward?AWD_ID=0547913&HistoricalAwards=false
• 关键词: CAREER; Time; Dependent; Density; Functional

Neepa Maitra of Hunter College, City University of New York is supported by an award from the Theoretical and Computational Chemistry program for research to develop accurate functionals for use in time-dependent density functional studies of eletronic excitations and dynamics in systems of chemical interest. The Atomic Theory program within the Physics Division provided partial support for this award. The project involves fundamental theory development and a completely new extension of the theory to a time-dependent one-body density-matrix theory. The research is impacting our understanding of both strong-field calculations, such as quantum control phenomena, and photo-ionization and also linear response phenomena. Specific applications to double excitations, autoionizing resonances, long-range charge transfer across molecules and molecular dissociation are being studied. Coupled electron-ion dynamics are being studied in a scheme involving semiclassical nuclei coupled to a TDDFT description of electrons; the methodology is being developed and applied to systems of light nuclei, such as photodissociation of molecules involving hydrogen. The PI will also use TDDFT to study the effects of electron interaction on quantum chaotic properties of electronic systems such as quantum dots. The work is having a broader impact on our understanding of systems of chemical interest, and is having an additional broader impact through the inclusion of underrepresented minority groups in the research.

纽约城市大学亨特学院的Neepa Maitra得到了理论和计算化学计划颁发的奖项的支持，该奖项旨在开发精确的泛函，用于电子激发的随时间变化的密度泛函研究和感兴趣的化学系统中的动力学。物理系内的原子理论计划为该奖项提供了部分支持。该项目涉及基础理论的发展，并将该理论全新地扩展到依赖时间的单体密度矩阵理论。这项研究正在影响我们对强场计算，如量子控制现象，以及光电离和线性响应现象的理解。在双激发、自电离共振、分子间长程电荷转移和分子解离等方面的具体应用正在研究中。电子-离子耦合动力学正在研究一种方案，该方案涉及半经典核耦合到TDDFT描述的电子；该方法正在开发并应用于轻核系统，如涉及氢的分子的光解离。PI还将使用TDDFT来研究电子相互作用对量子点等电子系统的量子混沌特性的影响。这项工作正在对我们对化学兴趣系统的理解产生更广泛的影响，并通过将代表性不足的少数群体纳入研究而产生额外的更广泛的影响。