期刊
JOURNAL OF CHEMICAL THEORY AND COMPUTATION
卷 8, 期 7, 页码 2193-2196出版社
AMER CHEMICAL SOC
DOI: 10.1021/ct300441z
关键词
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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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