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Phys. Rev. A 69, 022701 (2004) [8 pages]

Quantum Monte Carlo estimators for the positron-electron annihilation rate in bound and low-energy scattering states

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Simone Chiesa*
Department of Physics, University of Illinois Urbana-Champaign, Urbana-Champaign, Illinois 61801, USA

Massimo Mella
Central Chemistry Laboratory, Department of Chemistry, University of Oxford, South Parks Road, Oxford OX1 3QH, United Kingdom

Gabriele Morosi
Dipartimento di Scienze Chimiche, Fisiche e Matematiche, Università dell’Insubria, via Lucini 3, 22100 Como, Italy

Received 12 September 2003; published 2 February 2004

Variational and exact estimators for the positron-electron annihilation rate in bound states of systems containing a positron in the framework of quantum Monte Carlo methods are presented. The modification needed to compute the effective number of electrons Zeff when scattering states are concerned is also discussed. The algorithms are tested against four cases for which close to exact results are available, finding an overall good agreement. The systems are Ps-, PsH, and the s-wave scattering component of e+H and e+He.

© 2004 The American Physical Society

URL:
http://link.aps.org/doi/10.1103/PhysRevA.69.022701
DOI:
10.1103/PhysRevA.69.022701
PACS:
34.85.+x, 02.70.Ss, 36.10.Dr

*Electronic address: chiesa@uiuc.edu

Electronic address: Massimo.Mella@chem.ox.ac.uk

Electronic address: Gabriele.Morosi@uninsubria.it