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 abinitio Hartree-Fock levels are presented.
ASJC Scopus subject areas
- Physics and Astronomy(all)