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“DNA” and Dynamics of Materials Lab

Published:2012-10-18 10:20:15 From:Editor hits:
To solve fundamental problems in advanced materials research & development, our lab develops novel theoretical methodology and methods, such as accurate and efficient quantum molecular dynamics (QMD) methodology, and brings together microscopic molecular theory, simulation design and experiment to create the fundamental microscopic structure (i.e. DNA) and dynamic models for materials systems. Our research focuses on the underlying molecular mechanisms of the structure, property, function and working behavior of the materials systems. In line with the new energy strategy of SAM at Peking University, we design, discover,develop and manufacture advanced energy materials, in a more expeditious, economical and controllable way.

Research Interests
(1)molecular quantum theory, statistical mechanics, and multi-scale algorithm
      The holy grail of materials science is to design and develop new materials based on theoretical molecular models. Our lab aims to develop QMD for complex molecular systems, in combination with first principles electronic structure calculations, statistical mechanics and applied mathematical methods, to discover the inherent multi-scale connections in materials systems, therefore to describe the real time dynamics of large-scale materials systems in real world. We collaborate closely with experimentalists and innovators to develop multi-scale models and algorithms for new materials from microscopic dynamics to macroscopic functions.

(2)nonequilibrium molecular dynamics at surfaces/interfaces
Almost all dynamics processes in real-world materials systems are in nonequilibrium and take place at surfaces/interfaces. Complex systems, surfaces/interfaces, and nonequilibrium are the well-known challenges in theoretical materials. Therefore our research interests focus on the nonequilibrium molecular dynamics (ex. energy dissipation) and molecular reaction mechanisms at surfaces/interfaces, and the effects of structural topology and defects. We hope to provide valuable information for the development, discovery, fabrication and improvement of new materials.

(3) Nuclear-electronic couplings in materials
It is never enough to emphasize the importance of the nuclear-electronic couplings in materials systems (an example is the superconductivity of high Tc superconductors relies on the coupling of electrons and phonons). Our lab develops nonadiabatic quantum dynamics theory to study the coupled nuclear-electronic dynamics in materials systems, such as electron/carrier/exciton transfer dynamics. The research will help solve fundamental problems in clean energy applications such as enhance efficiency and power density, improve the structure/functions and reduce the cost of solar cell. Another application is the dynamics of 2D atomic crystal growth, its controllable fabrication and novel characteristics such as superconductivity. We also explore the mystery of ultra-short hydrogen bonding interactions in photo-electronic functional materials, to design and develop new photo-electronic devices.
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Contact: Dr. Tao   E-mail: taogh@pkusz.edu.cn