Idempotency-Conserving Iteration Scheme for the One-Electron Density Matrix

Abstract

For the first order density matrix P of a noninteracting N-electron problem, an iterative formula is presented that preserves the trace and idempotency of P so that no purification is needed. Hermiticity--which may be slightly violated in the course of the iteration--gets restored when the iteration converges and the converged P corresponds to the exact solution. For sparse P, the energy is obtained by an O(N) procedure that needs no prior knowledge of the chemical potential. Illustrative calculations in tight-binding and ab initio Hartree-Fock levels are presented.