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 language | English |
|---|---|
| Article number | 013002 |
| Journal | Physical Review Letters |
| Volume | 95 |
| Issue number | 1 |
| DOIs | |
| Publication status | Published - júl. 1 2005 |
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ASJC Scopus subject areas
- Physics and Astronomy(all)
Cite this
Idempotency-conserving iteration scheme for the one-electron density matrix. / Kohalmi, Dóra; Szabados, A.; Surján, P.
In: Physical Review Letters, Vol. 95, No. 1, 013002, 01.07.2005.Research output: Article
}
TY - JOUR
T1 - Idempotency-conserving iteration scheme for the one-electron density matrix
AU - Kohalmi, Dóra
AU - Szabados, A.
AU - Surján, P.
PY - 2005/7/1
Y1 - 2005/7/1
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.
UR - http://www.scopus.com/inward/record.url?scp=27144519896&partnerID=8YFLogxK
UR - http://www.scopus.com/inward/citedby.url?scp=27144519896&partnerID=8YFLogxK
U2 - 10.1103/PhysRevLett.95.013002
DO - 10.1103/PhysRevLett.95.013002
M3 - Article
VL - 95
JO - Physical Review Letters
JF - Physical Review Letters
SN - 0031-9007
IS - 1
M1 - 013002
ER -