论文标题
非共线自旋密度功能理论中的交换扭矩，具有半局部交换功能
Exchange torque in noncollinear spin density functional theory with a semilocal exchange functional
论文作者
论文摘要
我们基于自旋分辨交换孔和两体密度矩阵的短距离膨胀，为非共线自旋密度函数理论提供了半局部交换相关能量。我们的功能明确得出了非共线磁性，u（1）和su（2）规格不变的，并引起了不变的交换相关扭矩。与更昂贵的Slater和优化的有效电势相比，该功能测试功能为沮丧的抗磁性铬簇，表现出色，以及交换和相关扭矩之间的微妙相互作用。
We present a semilocal exchange-correlation energy functional for noncollinear spin density functional theory based on short-range expansions of the spin-resolved exchange hole and the two-body density matrix. Our functional is explicitly derived for noncollinear magnetism, U(1) and SU(2) gauge invariant, and gives rise to nonvanishing exchange-correlation torques. Testing the functional for frustrated antiferromagnetic chromium clusters, the exchange part is shown to perform favorably compared to the far more expensive Slater and optimized effective potentials, and a delicate interplay between exchange and correlation torques is uncovered.
