Chemical Physics Letters, Vol.318, No.1-3, 210-213, 2000
Generalized idempotency purification transform in linear scaling self-consistent field theory
A new family of idempotency purification transforms is proposed. These transforms show a faster convergence comparing with the McWeeny purification transform and take the necessary and sufficient condition of N-representability of density matrix into account. The application of such transforms in linear scaling self-consistent field theory is discussed.