title: Magnetizability tensors from auxiliary density functional theory.
abstract: The working equations for the calculation of the magnetizability tensor in the framework of auxiliary density functional theory with gauge including atomic orbitals (ADFT-GIAO) are derived. Unlike in the corresponding conventional density functional theory implementations the numerical integration of the GIAOs is avoided in ADFT-GIAO. Our validation shows that this simplification has no effect on the accuracy of the methodology. As a result, a reliable and efficient implementation for the calculation of magnetizabilities of systems with more than 1000 atoms and 14,000 basis functions is presented.
authors.affiliation: Departamento de Química, CINVESTAV, Avenida Instituto Politécnico Nacional 2508 A.P. 14-740, México D.F. 07000, Mexico. bzuniga.51@gmail.com
authors.forename: Bernardo
authors.initials: B
authors.lastname: Zuniga-Gutierrez
authors.forename: Gerald
authors.initials: G
authors.lastname: Geudtner
authors.forename: Andreas M
authors.initials: AM
authors.lastname: Köster