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 whi...

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Published inThe Journal of chemical physics Vol. 143; no. 7; p. 074110
Main Authors Stopkowicz, Stella, Gauss, Jürgen, Lange, Kai K, Tellgren, Erik I, Helgaker, Trygve
Format Journal Article
LanguageEnglish
Published United States 21.08.2015
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Summary: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.
ISSN:1089-7690
DOI:10.1063/1.4928056