Transcorrelated approach to the thermodynamic limit

Abstract

For electronic structure calculations of periodic extended systems based on many-body wave functions, we investigate the utility of a similarity transformation of the Hamiltonian in the thermodynamic limit, followed by a treatment of the resulting transcorrelated Hamiltonian within a supercell approximation. Using a correlation factor fulfilling the long-range asymptotic condition of the uniform electron gas, the effective potential of the transcorrelated Hamiltonian decays much faster than the original Coulomb potential. This is found to significantly speed up the convergence of the supercell energies towards the thermodynamic limit.