My primary interests are to use mathematical tools to understand the structure of molecules and their interaction mechanism. Why some bonds are weak, some are strong. Why some molecules are easy to react, some are hard. Quantum chemistry calculation provides an excellent description of how molecule react, but it can not DIRECTLY tells us how product properties vary with its parameters(atomic number, number of electrons, principle quantum number, etc). Succinctly, my primary research interests are: 1. Inverse understanding/analysis of inter-molecular interaction 2. Analytical aspect understanding of molecule structure My InterestsUsually, people study on molecular interaction is in a forward way, that means we should know what molecules involve in the reaction first, and then simulate them to see what will happen. However, this philosophy can not DIRECTLY answer what effects make a molecule from initial state to generate final state we expect. For example, we know that H_{2}O molecule can be decomposed into H_{2} and O_{2} by some catalysts. These catalysts can break stable H-O bond and reset H_{2}O into isolated H_{2} and O_{2 }molecules. How can we find out these catalysts without trial and error? I just want to know which properties these kinds of catalysts/molecules need to possess in order to accomplish this multi-step reaction.Different from usual computational molecular design method, first, I more care about how to build a molecule as a specific external influence to the reactant, but not to find a practical molecular design method. Second, I don't want to try many quantum systems and find some pattern. Third, I want to get a quantitative descriptions but not qualitative. More discussions please see . here_________________________________________________________________________________________________ What I have done I studied and worked in three different research groups, Prof. Zhi-Gang Sun's group, Prof. Xiao-Jing Wang's group and Prof. Wei-Xue Li's group. Under their guidance, I've learned a lot. In Zhi-Gang Sun's group of Dalian Institute of Chemical Physics, I worked on numerical solution of Schrödinger equation. Based on [1,2]'s method, we've done some improvements. First, we designed a more effective mapping function to compute H _{2}^{+} eigenvalues and eigenvectors in cylindrical coordinates. Our results are well agreed with other people's different method. Then, we modified the codes to 3D rectangular coordinate using the same mapping function. Because we want to expand the codes to deal with like H_{3}^{+}, H_{2}, etc. The advantage of our codes is having higher precision and more quickly. The codes were written in FORTRAN. The left figure below is the plot of the ground state H _{2}^{+ }wavefunction. The right figure is the first excited state of H_{2}^{+} . The distance between two H atoms is 2 atomic units. The table below is a comparison of our calculation of first five bound state energies(atomic units) and other people.
[1] PHYSICAL REVIEW E 53, 1217(1996) [2] J. Chem. Phys. 114, 7770 (2001) [3] PHYSICAL REVIEW A 71, 053407 (2005) _____________________________________________________________________________ When I was an undergraduate student, I studied on theoretical surface catalysis. Under Prof. Xiao-Jing Wang and Prof. Wei-Xue Li's guiding, I mainly cared about photo-catalysis performance of NaTaO _{3}. I built an orthogonal NaTaO_{3}(100) surface model and then tested many different parameters to make sure the final structure I get is can be trusted. This is the first step of calculating its property. The calculation was performed on VASP. |