Using a Jacobi-Davidson "Nuclear Orbital" Method for Small Doped 3He Clusters - Archive ouverte HAL
Article Dans Une Revue Few-Body Systems Année : 2009

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

Résumé

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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Chimie théorique et/ou physique

Alexander Mitrushchenkov  : Connectez-vous pour contacter le contributeur

https://hal.science/hal-00769193

Soumis le : samedi 29 décembre 2012-12:34:52

Dernière modification le : vendredi 12 avril 2024-18:32:05

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Dates et versions

hal-00769193 , version 1 (29-12-2012)

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Citer

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, 2009, 45 (2-4), pp.233-236. ⟨10.1007/s00601-009-0035-6⟩. ⟨hal-00769193⟩

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