Optimized norm-conserving Vanderbilt pseudopotentials
Optimized norm-conserving Vanderbilt pseudopotentials
Fully nonlocal two-projector norm-conserving pseudopotentials are shown to be compatible with a systematic approach to the optimization of convergence with the size of the plane-wave basis. A reformulation of the optimization is developed, including the ability to apply it to positive-energy atomic scattering states and to enforce greater continuity in …