Project Details
Description
The PI will develop new approaches to several of the most challenging problems in time-dependent density functional methods today. The projects involve three areas: electron dynamics in strong fields, excitations, and coupled electron-ion dynamics. A novel semiclassical approach to electron correlation in dynamics will be developed and applied to strong-field processes, specifically electronic quantum control and ionization. This is an area in which traditional wavefunction methods are too computationally expensive yet density-functional approximations suffer from lack of memory, need for additional observable functionals, and the inability to change occupation numbers. The proposed method addresses all of these problems. New non-empirical functionals will be derived and tested to study long-range charge-transfer excitations and double-excitations, which conventional density functional approximations fail to capture, leading to globally accurate potential energy surfaces. Methods involving semiclassical propagation of nuclei coupled to electrons, starting from first-principles, will be derived, analyzed and tested, to treat correlated electron nuclear dynamics. This work will impact wide-ranging phenomena in chemical physics, atomic and molecular physics, biomolecules, and materials physics.
The research will advance our fundamental understanding of the roles played by electron interactions, dynamics and excitations in a variety of areas such as chemical physics, atomic and molecular physics, and materials science, including solar cell research. New tools for computations in these fields will be developed. The research brings together density functional methods, today's workhorse for computations involving many electrons, and semiclassical methods, usually used to simplify and interpret quantum dynamics. These advances to time-dependent density functional theory will overcome earlier barriers to its use in calculation of accurate global molecular dynamics and spectroscopy. The students will be exposed to cutting-edge fundamental theoretical research in chemistry and physics. The existing minority-serving programs at Hunter will be leveraged to promote the development of underrepresented minority scientists. Mentoring, both within the group and via a Physics Club activity, will help guide and project postdoctoral fellows, graduate students and undergraduate students towards scientifically-oriented futures. They will be exposed to innovative teaching methods the PI uses for undergraduate teaching.
Status | Finished |
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Effective start/end date | 2/1/12 → 1/31/16 |
Funding
- National Science Foundation: $411,981.00