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Title: Coupled-cluster theory for atoms and molecules in strong magnetic fields

An implementation of coupled-cluster (CC) theory to treat atoms and molecules in finite magnetic fields is presented. The main challenges for the implementation stem from the magnetic-field dependence in the Hamiltonian, or, more precisely, the appearance of the angular momentum operator, due to which the wave function becomes complex and which introduces a gauge-origin dependence. For this reason, an implementation of a complex CC code is required together with the use of gauge-including atomic orbitals to ensure gauge-origin independence. Results of coupled-cluster singles–doubles–perturbative-triples (CCSD(T)) calculations are presented for atoms and molecules with a focus on the dependence of correlation and binding energies on the magnetic field.
Authors:
; ; ;  [1] ;  [2]
  1. Department of Chemistry, Centre for Theoretical and Computational Chemistry (CTCC), University of Oslo, P.O. Box 1033, Blindern, N-0315 Oslo (Norway)
  2. Institut für Physikalische Chemie, Universität Mainz, D-55099 Mainz (Germany)
Publication Date:
OSTI Identifier:
22493535
Resource Type:
Journal Article
Resource Relation:
Journal Name: Journal of Chemical Physics; Journal Volume: 143; Journal Issue: 7; Other Information: (c) 2015 AIP Publishing LLC; Country of input: International Atomic Energy Agency (IAEA)
Country of Publication:
United States
Language:
English
Subject:
37 INORGANIC, ORGANIC, PHYSICAL AND ANALYTICAL CHEMISTRY; ANGULAR MOMENTUM OPERATORS; ATOMS; BINDING ENERGY; COMPLEXES; CORRELATIONS; HAMILTONIANS; MAGNETIC FIELDS; MOLECULES; ORIGIN; WAVE FUNCTIONS