Local Norm-Conserving Pseudopotentials for Transition Metals

By combining Pseudopotential and Quantum Monte Carlo techniques it is now possible to calculate electronic properties of solids without relying on the local density approximation (LDA). However, the Green's Function Monte Carlo method is not suitable for use with non-local pseudopotentials such as those employed in standard LDA calculations. We have therefore investigated the applicability of a new class of local yet angular momentum dependent and norm-conserving pseudopotentials to the 3d transition metals. Problems connected with the conditions that the pseudo-Hamiltonian be bounded below and that the Green's function be positive will be discussed.