Magnetizability tensors from auxiliary density functional theory

J Chem Phys. 2012 Sep 7;137(9):094113. doi: 10.1063/1.4749243.

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.