The Cheng group develops new electronic-structure methods and applies them in chemical and spectroscopic studies. In our method-development work, we

(1) derive and play with equations to describe electron-electron correlation and relativistic effects,

(2) do computer implementation using old-schooled fortran language and also in modern C++ framework (we are co-authors of the CFOUR program, see

We also have fun computing molecular spectroscopy working in close collaboration with experimental colleagues

(1) Actinide spectroscopy (see below a recent example for photoelectron spectrum of uranium dinitride molecule in collaboration with Bowen group in our department, J. Phys. Chem. A, 124, 6486-6492 (2020))


(2) x-ray spectroscopy and dynamics (see below a recent example for calculations of x-ray absorption spectrum for a complex molecule in collaboration with the AMOS group at Argonne National Laboratory, from J. Phys. B: Atomic, Molecular and Optical Physics (2020))


(3) spectroscopies of heavy-element small molecules of interest to precision test of fundamental physics (examples to come)