Condensed matter theoretical physics and Material calculation
1. Implementation of the novel solvent method in Gamess package.
2. Theoretical study of material properties under high pressure using MS package.
3. Thermodynamic properties of rare-gas solids (RGS) (RGS =Helium, Neon, Argon, Krypton and Xeon) under high pressure are calculated from the first principles, such as the structural model, elastic, zero-point vibration energy and equation of state, et al.
4. Combing the density functional theory in Gamess package, I have done some algorithms as subroutines to deal with solvent effect on electron transfer reaction.
5. Caculation and simulation on properties of quantum theory.