Idempotency-conserving iteration scheme for the one-electron density matrix

Dóra Kohalmi, A. Szabados, P. Surján

Research output: Article

10 Citations (Scopus)

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 abinitio Hartree-Fock levels are presented.

Original languageEnglish
Article number013002
JournalPhysical Review Letters
Volume95
Issue number1
DOIs
Publication statusPublished - júl. 1 2005

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iteration
N electrons
purification
energy

ASJC Scopus subject areas

  • Physics and Astronomy(all)

Cite this

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N2 - 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.

AB - 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.

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