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Using a Jacobi-Davidson "Nuclear Orbital" Method for Small Doped 3He Clusters

Abstract : An efficient full configuration-interaction (CI) treatment has been recently developed as a benchmark quantum chemistry (QC) method to study doped 3HeN clusters [J Chem Phys 125:221101, 2006]. The method, which uses an iterative Jacobi-Davidson diagonalization algorithm, is applied here to small clusters (N ≤ 4) containing Cl2 as dopant.
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https://hal-upec-upem.archives-ouvertes.fr/hal-00769193
Contributor : Alexander Mitrushchenkov <>
Submitted on : Saturday, December 29, 2012 - 12:34:52 PM
Last modification on : Friday, June 19, 2020 - 7:52:04 PM

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M. P. de Lara Castells, Alexander Mitrushchenkov, G. Delgado-Barrio, P. Villarreal. Using a Jacobi-Davidson "Nuclear Orbital" Method for Small Doped 3He Clusters. Few-Body Systems, Springer Verlag, 2009, 45 (2-4), pp.233-236. ⟨10.1007/s00601-009-0035-6⟩. ⟨hal-00769193⟩

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