2003/04/04 by Chris J. Pickard, Francesco Mauri · 3 citations
Physics and Astronomy · #Advanced Chemical Physics Studies #Quantum and electron transport phenomena #Spectroscopy and Quantum Chemical Studies #cond-mat
paper · pdf · doi:10.1103/physrevlett.91.196401
4 pages, submitted to Physical Review Letters
arxiv created 2003/04/04 · openalex publication_date 2003/11/03 · arxiv updated 2009/11/30 · openalex created_date 2025/10/10 · openalex updated_date 2026/07/28
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.