Nonlocal pseudopotentials and magnetic fields.

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.

• Publication year

  2003

• Venue

  Physical Review Letters

• Publication date

  2003-04-04

• Fields of study

  Medicine, Physics

• Identifiers
  DOI 10.1103/PhysRevLett.91.196401arXiv cond-mat/0304115PMID 14611593
• External record

  Open on Semantic Scholar

• Source metadata

  Semantic Scholar, PubMed

• No claims are published for this paper.

• No concepts are published for this paper.

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