Spin-Hamiltonian and density functional theory descriptions of spin exchange interactions
作者： Dadi Dai , Myung-Hwan Whangbo
DOI: 10.1063/1.1342758
关键词: Spin-½ 、 Computational chemistry 、 Generalization 、 Dimer 、 State (functional analysis) 、 Unpaired electron 、 Spin hamiltonian 、 Basis (linear algebra) 、 Density functional theory 、 Chemistry 、 Quantum mechanics
摘要: … exchange parameters J within density functional theory on the basis of Slater’s transition state concept. The intrachain J … of the LDA calculations are improved by the gradient exchange …
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