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- W2947413891 abstract "An implementation of transition-dipole moments at the equation-of-motion coupled-cluster singles-doubles (EOM-CCSD) and CCSD linear response (LR) levels of theory for the treatment of atoms and molecules in strong magnetic fields is presented. The presence of a finite magnetic field leads, in general, to a complex wave function and a gauge-origin dependence, necessitating a complex computer code together with the use of gauge-including atomic orbitals. As in the field-free case, for EOM-CC, the evaluation of transition-dipole moments consists of setting up the one-electron transition-density matrix (TDM) which is then contracted with dipole-moment integrals. In the case of CC-LR, the evaluation proceeds with a modified TDM but additionally requires a second contribution accounting for the amplitude response which is missing in EOM-CC theory for properties. We present a selected set of transitions for the sodium atom and investigate the LiH molecule in both a parallel as well as a perpendicular magnetic field. The dependence of excited-state energies and transition moments on the magnetic-field strength is discussed with a focus on magnetic-field-induced avoided crossings. Additionally, the differences between field-dependent EOM-CCSD and CCSD-LR transition moments are investigated." @default.
- W2947413891 created "2019-06-07" @default.
- W2947413891 creator A5034771602 @default.
- W2947413891 creator A5076313596 @default.
- W2947413891 date "2019-05-29" @default.
- W2947413891 modified "2023-10-02" @default.
- W2947413891 title "Transition-Dipole Moments for Electronic Excitations in Strong Magnetic Fields Using Equation-of-Motion and Linear Response Coupled-Cluster Theory" @default.
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- W2947413891 doi "https://doi.org/10.1021/acs.jctc.9b00242" @default.
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