Communication: Generalized canonical purification for density matrix minimization.
J Chem Phys
; 144(9): 091102, 2016 Mar 07.
Article
en En
| MEDLINE
| ID: mdl-26957150
ABSTRACT
A Lagrangian formulation for the constrained search for the N-representable one-particle density matrix based on the McWeeny idempotency error minimization is proposed, which converges systematically to the ground state. A closed form of the canonical purification is derived for which no a posteriori adjustment on the trace of the density matrix is needed. The relationship with comparable methods is discussed, showing their possible generalization through the hole-particle duality. The appealing simplicity of this self-consistent recursion relation along with its low computational complexity could prove useful as an alternative to diagonalization in solving dense and sparse matrix eigenvalue problems.
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1
Colección:
01-internacional
Base de datos:
MEDLINE
Idioma:
En
Revista:
J Chem Phys
Año:
2016
Tipo del documento:
Article
País de afiliación:
Francia