C Legrand et al 2002 J. Phys. B: At. Mol. Opt. Phys. 35 1115 doi:10.1088/0953-4075/35/4/333
Comparison of self-interaction-corrections for metal clusters
C Legrand1, E Suraud1 and P-G Reinhard2
Show affiliationsWe present a simple density-averaged approach to the self-interaction-correction (SIC) methods of density functional theory. We discuss both formal properties and applications, considering particularly metal clusters as test cases. We show that the density averaged ansatz exhibits crucial, original (as compared to other SIC schemes) properties such as unitary robustness and applicability to semi-classical approaches. It is ideally suited to systems with well defined length and energy scales such as simple metal clusters.
- PACS
- Subjects
- Dates
-
Issue 4 (28 February 2002)
Received 25 July 2001, in final form 30 November 2001
Published 13 February 2002
-
Comparison of self-interaction-corrections for metal clusters
C Legrand et al 2002 J. Phys. B: At. Mol. Opt. Phys. 35 1115
-
Causal relations in molecular dynamics from the multi-variate autoregressive model
A. Gorecki et al 2006 Europhys. Lett. 75 503
-
Aleksei Vasil'evich Pogorelov (on his seventieth birthday)
A D Aleksandrov et al 1989 Russ. Math. Surv. 44 217
-
Registration of DRRs and portal images for verification of stereotactic body radiotherapy: a feasibility study in lung cancer treatment
Thomas Künzler et al 2007 Phys. Med. Biol. 52 2157
-
Coherent control of autoionization in optically dense media
David Petrosyan and P Lambropoulos 2001 J. Phys. B: At. Mol. Opt. Phys. 34 1711
-
Temperature- and pressure-induced structural transitions in rare-earth-deficient
(R = Y, Sm, Gd, Tb) Laves phases
E Gratz et al 1996 J. Phys.: Condens. Matter 8 8351
-
New insights into high temperature superconductivity from a computational solution of the two-dimensional Hubbard model
T A Maier et al 2005 J. Phys.: Conf. Ser. 16 257
-
Robustness of Cosmological Simulations. I. Large-Scale Structure
Katrin Heitmann et al. 2005 ApJS 160 28
-
The order parameter for spin glasses: a function on the interval 0-1
G Parisi 1980 J. Phys. A: Math. Gen. 13 1101
-
On the diffraction correction in absolute gravimetry
Lennart Robertsson 2007 Metrologia 44 35