Noncollinear density functional theory
نویسندگان
چکیده
An approach to generalize any kind of collinear functional in density theory noncollinear functionals is proposed. This satisfies the correct limit for functional, guaranteeing that exact after generalization still spins. Besides, it has well-defined and numerically stable derivatives, a desired feature spin-flip time-dependent theory. Furthermore, provides local torque, hinting at its applications spin dynamics.
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ژورنال
عنوان ژورنال: Physical review research
سال: 2023
ISSN: ['2643-1564']
DOI: https://doi.org/10.1103/physrevresearch.5.013036