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Local Noncollinear Spin Analysis
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DOI：10.1021/acs.jctc.7b01022.png)
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Abstract
En 中文
In this work, we generalize the local spin analysis of Clark and Davidson [J. Chem. Phys. 2001 115 (16), 7382] for the partitioning of the expectation value of the molecular spin square operator, <(S) over cap (2)>, into atomic contributions, <(S) over cap (A).(S) over cap (B)>, to the noncollinear spin case in the framework of density functional theory (DFT). We derive the working equations, and we show applications to the analysis of the noncollinear spin solutions of typical spin-frustrated systems and to the calculation of magnetic exchange couplings. In the former case, we employ the triangular H3He3 test molecule and a Mn-3 complex to show that the local spin analysis provides additional information that complements the standard one-particle spin population analysis. For the calculation of magnetic exchange couplings, J(AB), we employ the local spin partitioning to extract <(S) over cap (A).(S) over cap (B)> as a function of the interatomic spin orientation given by the angle theta. This, combined with the dependence of the electronic energy with theta, provides a methodology to extract J(AB) from DFT calculations that, in contrast to conventional energy differences based methods, does not require the use of ad hoc S-A and S-B values.
Keywords:
DENSITY-FUNCTIONAL THEORY
TRANSITION-METAL-COMPLEXES
EXCHANGE COUPLING-CONSTANTS
DETERMINANT WAVE-FUNCTIONS
CORRELATION-ENERGY
APPROXIMATION
MAGNETISM
DEFINITION
CLUSTERS
DIMER
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