Lacombe Lionel, Maitra Neepa T
Department of Physics, Rutgers University, Newark, New Jersey 07102, USA.
Phys Rev Lett. 2020 May 22;124(20):206401. doi: 10.1103/PhysRevLett.124.206401.
We present a quantum electronic embedding method derived from the exact factorization approach to calculate static properties of a many-electron system. The method is exact in principle but the practical power lies in utilizing input from a low-level calculation on the entire system in a high-level method computed on a small fragment, as in other embedding methods. Here, the exact factorization approach defines an embedding Hamiltonian on the fragment. Various Hubbard models demonstrate that remarkably accurate ground-state energies are obtained over the full range of weak to strongly correlated systems.
我们提出了一种源自精确因子分解方法的量子电子嵌入方法，用于计算多电子系统的静态性质。该方法原则上是精确的，但实际优势在于，如同其他嵌入方法一样，在基于小片段进行的高级方法中利用对整个系统的低级计算输入。在此，精确因子分解方法在片段上定义了一个嵌入哈密顿量。各种哈伯德模型表明，在从弱关联到强关联系统的全范围内都能获得非常精确的基态能量。
