The application of density functional theory to heavy elements and magnetic materials requires the generalization of existing functionals to the case of noncollinear spins.We recently introduced a new idea [1] 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.Despite these improvements, it may still be difficult to converge and analyze a state involving noncollinear spins. In fact, these states are typically characterized by extensive degeneracy and symmetry breaking. We discuss some of the tools that are useful in the search of noncollinear states, i.e. noncollinear initial guess, direct minimization of the energy during the SCF procedure, General HartreeFock and KohnSham stability analysis.[1] G. Scalmani and M. J. Frisch, J. Chem. Theory Comput., 2012, 8(7), 2193-2196.

New approach to noncollinear spin density functional theory beyond the local density approximation

245th National Meeting (2013)

The official archive and repository for all ACS Meetings & Expositions abstracts and select posters or presentations.