Excitons in small hydrogenated Si clusters - art. no. 035320

Authors
Porter, AR Towler, MD Needs, RJ
Citation
Ar. Porter et al., Excitons in small hydrogenated Si clusters - art. no. 035320, PHYS REV B, 6403(3), 2001, pp. 5320
Citations number
30
Categorie Soggetti
Apllied Physucs/Condensed Matter/Materiales Science
Journal title
PHYSICAL REVIEW B
ISSN journal
01631829 → ACNP
Volume
6403
Issue
3
Year of publication
2001
Database
ISI
SICI code
0163-1829(20010715)6403:3<5320:EISHSC>2.0.ZU;2-R
Abstract
The excitonic states of four small hydrogenated Si clusters (SiH4,Si2H6,Si5 H12, and Si10H16) are studied using the diffusion quantum Monte Carlo appro ach. The importance of using accurate guiding wave functions is stressed an d we show that the quantum chemical singles-only configuration interaction method and the time-dependent density functional theory within the adiabati c local-density approximation can provide suitable zeroth-order approximati ons in these systems.