Computational Energetics Lab

Nothing in life is to be feared. It is only to be understood. - Bertrand Russel.


Our lab's research activity focuses on fundamental energetic processes in synthetic materials and living systems. Based on computation-aided studies across multiple length and time scales, the goal is to make predictions for materials and integrated device systems in a board application landscape, to propose novel concepts by integrating biological inspiration and the cutting-edge nanotechnology.

We develop and apply theoretical and numerical methods in the our research. The toolbox includes quantum mechnical treatment of electrons and atoms (first-principles methods, PIMD), classically dynamical description of atomic systems (MD, MC), as well as continuum modeling (FEM, CFD, phase field). Mesoscale techniques bridging these scales (CG, kMC) and concurrent multiscale coupling methods are also used in the group to tackle practical problems.

We are pushing the limit of our efforts to deepen the understandings of a few questions: (1) how interactions at the molecular level and the microstructures determine the bulk behaviors of materials, (2) how are the energy and information communicated between functional entities in active systems, (3) how would the living system interface with engineered materials or devices.

For more details please visit our research description pages.