Truflandier, LA;
Dianzinga, RM;
Bowler, DR;
(2016)
Communication: Generalized canonical purification for density matrix minimization.
Journal of Chemical Physics
, 144
(9)
, Article 091102. 10.1063/1.4943213.
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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.
| Type: | Article |
|---|---|
| Title: | Communication: Generalized canonical purification for density matrix minimization |
| Location: | United States |
| Open access status: | An open access version is available from UCL Discovery |
| DOI: | 10.1063/1.4943213 |
| Publisher version: | http://dx.doi.org/10.1063/1.4943213 |
| Language: | English |
| Additional information: | The following article appeared in: Truflandier, LA; Dianzinga, RM; Bowler, DR; (2016) Communication: Generalized canonical purification for density matrix minimization. Journal of Chemical Physics, 144 (9), Article 091102, and may be found at: http://dx.doi.org/10.1063/1.4943213. This article may be downloaded for personal use only. Any other use requires prior permission of the author and AIP Publishing. |
| UCL classification: | UCL UCL > Provost and Vice Provost Offices > UCL BEAMS UCL > Provost and Vice Provost Offices > UCL BEAMS > Faculty of Maths and Physical Sciences UCL > Provost and Vice Provost Offices > UCL BEAMS > Faculty of Maths and Physical Sciences > Dept of Physics and Astronomy |
| URI: | https://discovery-pp.ucl.ac.uk/id/eprint/1485507 |
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