Efficient Formulation of Ab Initio Quantum Embedding in Periodic Systems: Dynamical Mean-Field Theory

Understand

We present an efficient ab initio dynamical mean-field theory (DMFT) implementation for quantitative simulations in solids.

• Our DMFT scheme employs ab initio Hamiltonians defined for impurities comprising the full unit cell or a supercell of atoms and for realistic quantum chemical basis sets.
• We avoid double counting errors by using Hartree-Fock as the low-level theory.
• Intrinsic and projected atomic orbitals (IAO+PAO) are chosen as the local embedding basis, facilitating numerical bath truncation.