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纳入轨道对交换和相关的贡献。以四电流密度泛函理论为逻辑基础。轨道极化校正项相对论实现和相对论局域密度近似加上现场库仑U将进行调查和检查对多体微扰理论的小系统。第一个应用程序将是固体和分子的交叉检查，通过应用相同的泛函对这两种情况。本课程将研究过渡金属一氧化物、变磁体和f-电子系统中的轨道极化，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.