title: A New Approach to Noncollinear Spin Density Functional Theory beyond the Local Density Approximation.
abstract: 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.
authors.affiliation: Gaussian, Inc., 340 Quinnipiac St. Bldg. 40, Wallingford, Connecticut 06492, United States.
authors.forename: Giovanni
authors.initials: G
authors.lastname: Scalmani
authors.affiliation: Gaussian, Inc., 340 Quinnipiac St. Bldg. 40, Wallingford, Connecticut 06492, United States.
authors.forename: Michael J
authors.initials: MJ
authors.lastname: Frisch