Inherently self-consistent procedure for obtaining electronic structure: Results for a lithium particle

The commonly used self-consistency procedure for electronic structure involves an iteration between potential and wave functions. A new method is proposed which neither requires iteration nor is based on wave functions. Its basis functions are generalized Wannier functions. The total energy is written self-consistently at the outset using the one-electron density matrix ρ. The ground-state ρ is selected from a family of idempotent matrices as that which gives the lowest total energy. Applications are made to both periodic and nonperiodic systems. Charge densities, binding energies, and the equilibrium lattice constant are computed for a lithium particle. The results are compared with those of a recent self-consistent-field---Xα-scattered-wave calculation.