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Site Directed Spin Labeling and EPR Spectroscopic Studies of Pentameric Ligand-Gated Ion Channels
Published on: July 4, 2016
A New Approach to Noncollinear Spin Density Functional Theory beyond the Local Density Approximation
Giovanni Scalmani1, Michael J Frisch1
1Gaussian, Inc., 340 Quinnipiac St. Bldg. 40, Wallingford, Connecticut 06492, United States.
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.
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