Non-collinear orbital magnetism in molecules, nano-structures and solids

该建议的目的是在相对论和非相对论密度泛函理论中包含轨道对交换和关联的贡献。以四电流密度泛函理论为逻辑基础。对小系统的多体摄动理论进行了轨道极化校正项的研究，并对相对论实现和相对论局部密度近似加上现场库仑U进行了检验。首先应用于固体和分子，通过对两者应用相同的功能进行交叉检查。研究过渡金属氧化物、超磁体和f电子系统的轨道极化以及小分子和硅烷的磁屏蔽张量。

The proposal aims at an inclusion of orbital contributions to exchange and correlation in both relativistic and non-relativistic density functional theory. Four-current density functional theory is taken as the logical basis. Orbital polarization correction terms to relativistic implementations and relativistic local density approximation plus on-site Coulomb U will be investigated and checked against many-body perturbation theory for small systems. First applications will be solids and molecules for cross-checks by applying the same functionals to both cases. Orbital polarization in transition metal monoxides, metamagnets and f-electron systems as well as the magnetic shielding tensor of small molecules and silanes will be studied.