Efficient Calculation of Magnetic Circular Dichroism Spectra Using Spin-Noncollinear Linear-Response Time-Dependent Density Functional Theory in Finite Magnetic Fields

Excited-state calculations in finite magnetic fields are presented in the framework of spin-noncollinear linear-response time-dependent density functional theory. To ensure gauge-origin invariance, London atomic orbitals are employed throughout. An efficient implementation into the TURBONIOLE package, which also includes the resolution of the identity approximation, allows for the investigation of excited states of large molecular systems. The implementation is used to investigate the magnetic circular dichroism spectra of sizable organometallic molecules such as a zinc tetraazaporphyrin with two fused naphthalene units, which is a molecule with 57 atoms.

Automated summary

This paper presents a method and implementation for calculating excited states in finite magnetic fields within the framework of spin-noncollinear linear-response time-dependent density functional theory. By using London atomic orbitals and the TURBONIOLE package, efficient investigations of excited states of large molecular systems can be conducted.