Research Areas

  • Methodology and Algorithm Development

    The group is devoted to developing new concepts, methodologies, and algorithms to advance the forefront of electronic structure theory. The aim is to resolve challenging problems in the first-principles quantum-mechanical description of materials. The theoretical frameworks and techniques we are using range from density-functional theory (DFT), quantum-chemistry wave-function appoaches,  to Green-function based many-body theories and diagrammatic expansion techniques. The outcomes of our recent efforts along these lines are the renormalized second-order perturbation theory (rPT2) [Phys. Rev. B 88, 035120 (2013)] and the GW+SOSEX method [Phys. Rev. B 92, 081104(R) (2015)].

  • Software Package Development

    The group is involved in developing two software packages that can be used for first-principles simulations of materials' properties. These are the Fritz Haber Institute Ab-Initio Molecular Simulations (FHI-aims) package, and  Atomic-orbital Based Ab-initio Computations at UStc (ABACUS). More information can be found here or at the corresponding webpages.

  • Simulating and Understanding Materials' Properties

    The group is exploring several important application areas,  at the moment mainly first-principles simulations and understandings of spectroscopic, surface catalytic, and electric-chemical properties of materials. 
    1) First-principles compuation of the plasmon spectra of 2-dimensional materials based on time-dependent DFT.
    2) DFT-based simulations of atomic-force microscopy (AFM) images.
    3) First-principles simulation and understanding of surface properties and processes.
    4) First-principles modeling and calculations of alkali-metal ion battery electrode materials.