My research group's interests including developing the state-of-the-art linear-scaling quantum mechanical methods for very large molecular systems and investigating dynamics of complex systems including nanomaterials, nano- devices, polymer aggregates and biological macromolecules.
1. O(N) First-Principles Methods for Complex Systems
Localized-density-matrix (LDM) method is developed to calculated electronic dynamics of very large molecular systems containing up to tens of thousand atoms. It has been implemented at semiempirical and first-principle levels. Electronic structures of namostructures and proteins are under investigation. Inclusion of nuclei is expected to yield important information of these systems.
Traditionally Quantum Chemistry deals the closed systems where energy and number of particles are fixed. With the development of materials science, nanotechnology and quantum computing, the needs for the accurate calculations of open systems are increasingly acute. A first-principle method has been developed to simulate the electronic dynamics of open systems. It follows the time evolution of reduced single electron density matrix, and has been employed to simulate the transient currents through molecular and nano-devices.
We are developing multi-scale methods to simulate the transcription, translation, protein-protein interaction and cell motility, currently we focus on E. Coli Bacteria, and are developing a set of simulating and modeling techniques (ranging from atomistic simulation to statistical modeling) to understand and predict the spatial and temporal patterns of programmed E. Coli bacteria.
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