6533b820fe1ef96bd127a434

RESEARCH PRODUCT

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

Florian HampeStella Stopkowicz

subject

Physics010304 chemical physicsAtoms in moleculesGeneral Physics and AstronomyEquations of motion010402 general chemistry01 natural sciences0104 chemical sciencesMagnetic fieldsymbols.namesakeCoupled clusterAtomic orbitalExcited state0103 physical sciencessymbolsPhysical and Theoretical ChemistryAtomic physicsHamiltonian (quantum mechanics)Excitation

description

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.

yearjournalcountryeditionlanguage
2017-04-24The Journal of chemical physics
10.1063/1.4979624https://pubmed.ncbi.nlm.nih.gov/28433009