Details

Autor(en) / Beteiligte

• Scalmani, Giovanni
• Frisch, Michael J

Titel

A New Approach to Noncollinear Spin Density Functional Theory beyond the Local Density Approximation

Ist Teil von

• Journal of chemical theory and computation, 2012-07, Vol.8 (7), p.2193-2196

Ort / Verlag

United States: American Chemical Society

Erscheinungsjahr

2012

Link zum Volltext

Quelle

Alma/SFX Local Collection

Beschreibungen/Notizen

• The application of density functional theory to heavy elements and magnetic materials requires the generalization of existing functionals to the case of noncollinear spins. This letter describes a new idea to achieve such a generalization which, unlike previous efforts in this direction, (i) affords a nonvanishing local magnetic torque, (ii) is invariant with respect to spin-rotations, (iii) is free from numerical instabilities in regions of small magnetization, and (iv) reduces to the proper collinear limit.