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Title: On the calculation of complete dissociation curves of closed-shell pseudo-onedimensional systems via the complete active space method of increments

The method of increments (MoI) has been employed using the complete active space formalism in order to calculate the dissociation curve of beryllium ring-shaped clusters Be{sub n} of different sizes. Benchmarks obtained through different quantum chemical methods including the ab initio density matrix renormalization group were used to verify the validity of the MoI truncation which showed a reliable behavior for the whole dissociation curve. Moreover we investigated the size dependence of the correlation energy at different interatomic distances in order to extrapolate the values for the periodic chain and to discuss the transition from a metal-like to an insulator-like behavior of the wave function through quantum chemical considerations.
Authors:
;  [1] ; ;  [2]
  1. Institut für Chemie und Biochemie, Freie Universität Berlin, Takustr. 3, 14195 Berlin (Germany)
  2. Strongly Correlated Systems “Lendület” Research Group, Wigner Research Centre for Physics, P.O. Box 49, Budapest (Hungary)
Publication Date:
OSTI Identifier:
22489593
Resource Type:
Journal Article
Resource Relation:
Journal Name: Journal of Chemical Physics; Journal Volume: 143; Journal Issue: 11; Other Information: (c) 2015 AIP Publishing LLC; Country of input: International Atomic Energy Agency (IAEA)
Country of Publication:
United States
Language:
English
Subject:
74 ATOMIC AND MOLECULAR PHYSICS; BERYLLIUM; DENSITY MATRIX; DIAGRAMS; DISSOCIATION; ELECTRON CORRELATION; INTERATOMIC DISTANCES; RENORMALIZATION; WAVE FUNCTIONS