TY - JOUR
T1 - Nonlocal pseudopotentials and magnetic fields
AU - Pickard, Christopher James
AU - Mauri, F
PY - 2003/11/7
Y1 - 2003/11/7
N2 - 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.
AB - 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.
UR - http://www.scopus.com/inward/record.url?scp=0346216019&partnerID=8YFLogxK
U2 - 10.1103/PhysRevLett.91.196401
DO - 10.1103/PhysRevLett.91.196401
M3 - Article
SN - 0031-9007
VL - 91
JO - Physical Review Letters
JF - Physical Review Letters
IS - 19
M1 - 196401
ER -