论文标题
关于用平均场电子结构处理的无限制系统的浆果力的含义
On the Meaning of Berry Force For Unrestricted Systems Treated With Mean-Field Electronic Structure
论文作者
论文摘要
我们表明，如果正确解释，则根据近似平均场电子结构计算出的浆果力可能是有意义的。 In particular, for a model Hamiltonian representing a molecular system with an even number of electrons interacting via a two-body (Hubbard) interaction and a spin-orbit coupling, we show that a meaningful nonzero Berry force emerges whenever there is spin unrestriction--even though the Hamiltonian is real-valued and formally the on-diagonal single-surface Berry force must be zero.此外，如果适当地使用，这种平均场浆果大致产生了正确的渐近运动，以通过避免的交叉散射。话虽如此，在基础计算的背景下，确实有几种细微差别能正确解释浆果力，而作为实际问题，浆果力在库尔森 - 菲什角附近（可能导致数字不稳定性）发散。我们在这里不处理磁场。
We show that the Berry force as computed by an approximate, mean-field electronic structure can be meaningful if properly interpreted. In particular, for a model Hamiltonian representing a molecular system with an even number of electrons interacting via a two-body (Hubbard) interaction and a spin-orbit coupling, we show that a meaningful nonzero Berry force emerges whenever there is spin unrestriction--even though the Hamiltonian is real-valued and formally the on-diagonal single-surface Berry force must be zero. Moreover, if properly applied, this mean-field Berry force yields roughly the correct asymptotic motion for scattering through an avoided crossing. That being said, within the context of a ground-state calculation, several nuances do arise as far interpreting the Berry force correctly, and as a practical matter, the Berry force diverges near the Coulson-Fisher point (which can lead to numerical instabilities). We do not address magnetic fields here.
