Details

Autor(en) / Beteiligte

• Hampe, Florian
• Stopkowicz, Stella

Titel

Equation-of-motion coupled-cluster methods for atoms and molecules in strong magnetic fields

Ist Teil von

• The Journal of chemical physics, 2017-04, Vol.146 (15), p.154105-154105

Ort / Verlag

United States

Erscheinungsjahr

2017

Quelle

AIP Journals

Beschreibungen/Notizen

• A program for the direct calculation of excitation energies of atoms and molecules in strong magnetic fields is presented. The implementation includes the equation-of-motion coupled-cluster singles-doubles (EOM-CCSD) method for electronically excited states as well as its spin-flip variant. Differences to regular EOM-CCSD implementations are due to the appearance of the canonical angular-momentum operator in the Hamiltonian causing the wave function to become complex. The gauge-origin problem is treated by the use of gauge-including atomic orbitals. Therefore, a modified Davidson method for diagonalizing complex non-Hermitian matrices is used. Excitation energies for selected atoms and molecules that are of importance in the astrochemical context are presented and their dependence on the magnetic field is discussed.