Year: 2003
Type: article
Abstract: We show how to describe the coupling of electrons to nonuniform magnetic fields in the framework of the widely used norm-conserving pseudopotential approximation for electronic structure calculations. Our derivation applies to magnetic fields that are smooth on the scale of the core region. The method is validated by application to the calculation of the magnetic susceptibility of molecules within density functional theory (DFT) in the local density approximation. Our results are compared with high-quality all-electron DFT results obtained using Gaussian basis sets and another recently proposed pseudopotential formalism.
Source: Physical Review Letters
Authors: Chris J. Pickard, Francesco Mauri
Institutions: University of Cambridge, Université Pierre-et-Marie-Curie
Language: English
Subfield: Atomic and Molecular Physics, and Optics
Field: Physics and Astronomy
Domain: Physical Sciences
Open Access status: green
Award: G1638322797
OpenAlex ID: W2042507194