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

Cuny Hunter College, New York NY

Investigators

Abstract

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.