Quantum Monte Carlo Calculations in Solids with Downfolded Hamiltonians
Quantum Monte Carlo Calculations in Solids with Downfolded Hamiltonians
We present a systematic downfolding many-body approach for extended systems. Many-body calculations operate on a simpler Hamiltonian which retains material-specific properties. The Hamiltonian is systematically improvable and allows one to dial, in principle, between the simplest model and the original Hamiltonian. As a by-product, pseudopotential errors are essentially eliminated using …