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- W3100100249 abstract "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." @default.
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- W3100100249 date "2015-08-21" @default.
- W3100100249 modified "2023-10-05" @default.
- W3100100249 title "Coupled-cluster theory for atoms and molecules in strong magnetic fields" @default.
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- W3100100249 doi "https://doi.org/10.1063/1.4928056" @default.
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