Ab initio periodic quantum chemistry

 Ab initio wavefunction-based quantum chemistry represents a tantalizing alternative to density functional theory for problems in materials science, due to the former's ability to achieve high accuracy with systematic improvability. I will give an overview of our group's research efforts in this direction, describing theoretical and methodological developments at the periodic Hartree-Fock and post-Hartree-Fock levels (especially perturbation theory and coupled-cluster theory) and connections to popular Green's function-based techniques such as the random-phase approximation and the GW approximation. Example applications will be presented, including excitonic properties of semiconductors and insulators, quantum embedding for surface chemistry, and the electronic properties of metallic anode materials for batteries.be presented, including excitonic properties of semiconductors and insulators, quantum embedding for surface chemistry, and the electronic properties of metallic anode materials for batteries.