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

纽约亨特学院的Neepa Maitra获得了理论和计算化学计划的一项奖励，用于研究开发精确的泛函，用于化学感兴趣系统中电子激发和动力学的时间依赖密度泛函研究。 物理系的原子理论计划为这个奖项提供了部分支持。 该项目涉及基础理论的发展和一个全新的理论扩展到一个依赖于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）和光电离以及线性响应现象的理解。目前正在研究双激发、自电离共振、跨分子的长程电荷转移和分子解离的具体应用。耦合的电子-离子动力学正在研究一个计划，涉及半经典核耦合到TDDFT描述的电子;该方法正在开发和应用于系统的轻核，如涉及氢分子的光解离。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感兴趣的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更广泛的影响。

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.