论文标题
非正交geminals的反对称产物的双分性原理适合强电子相关
Bivariational Principle for an Antisymmetrized Product of Nonorthogonal Geminals Appropriate for Strong Electron Correlation
论文作者
论文摘要
我们开发了一种双向对称产物的双分性原理。特殊情况减少为强烈正交的双子座（APSG），广义价值键完美配对（GVB-PP）和反对称的双子化精力（AGP）波函数的反对称产物。提出的方法采用与理查森·戈丁（RG）同一类型的波函数，但不是模型的哈密顿式的特征向量，可以在均值场上获得更多的自由。一般的想法是，在对成对的角度和双孔中，在原始图片中使用相同的状态。这会导致不对称的能量表达，可以通过双变量进行优化，并且在两种表示一致时严格变化。一般方法在其他情况下可能很有用，例如计算可行的变分耦合群集方法。
We develop a bivariational principle for an antisymmetric product of nonorthogonal geminals. Special cases reduce to the antisymmetric product of strongly-orthogonal geminals (APSG), the generalized valence bond-perfect pairing (GVB-PP), and the antisymmetrized geminal power (AGP) wavefunctions. The presented method employs wavefunctions of the same type as Richardson-Gaudin (RG) states, but which are not eigenvectors of a model Hamiltonian which would allow for more freedom in the mean-field. The general idea is to work with the same state in a primal picture in terms of pairs, and in a dual picture in terms of pair-holes. This leads to an asymmetric energy expression which may be optimized bivariationally, and is strictly variational when the two representations are consistent. The general approach may be useful in other contexts, such as for computationally feasible variational coupled-cluster methods.
