Development and application of ab initio methods to calculate superconducting transition temperature

我们开发了从第一原理计算超导转变温度的方法。对于密度泛函理论和多体方法相结合的方法，我们考虑了自旋轨道耦合和电子声子耦合。对于超导密度泛函理论，我们发展了一个等离子体激元机制的方案。我们将这些方法应用于铁基超导体、层状氮化物、重费米子系统、碳基超导体和高压下的元素锂。

We developed methods to calculate superconducting transition temperatures from first principles. As for the approach combining density functional theory and many-body methods, we formulated schemes taking account of the spin-orbit coupling and the electron-phonon coupling. For superconducting density functional theory, we developed a scheme for the plasmon mechanism. We applied these methods to iron-based superconductors, layered nitrides, heavy fermion systems, carbon-based superconductors, and elemental lithium under high pressures.