论文标题
richardson-gaudin的平均场量子化学强相关性
Richardson-Gaudin mean-field for strong correlation in quantum chemistry
论文作者
论文摘要
降低的Bardeen-Cooper-Schrieffer Hamiltonian的基态特征向量被用作波函数ANSATZ，以模拟量子化学中强电子相关性。该波函数是弱相互作用的电子对的产物。虽然其他Geminal波函数只能在投影的Schrödinger方程中使用，但目前的方法可以通过多项式成本来求解。所得的波函数用于计算库仑汉尔蒂翁人的期望值，我们提出了与双重占用的配置相互作用（DOCI）数据一致的原子和解离曲线的结果。目前的方法将成为多体配对理论的起点，就像Hartree-Fock是弱相关电子的起点一样。
Ground state eigenvectors of the reduced Bardeen-Cooper-Schrieffer Hamiltonian are employed as a wavefunction ansatz to model strong electron correlation in quantum chemistry. This wavefunction is a product of weakly-interacting pairs of electrons. While other geminal wavefunctions may only be employed in a projected Schrödinger equation, the present approach may be solved variationally with polynomial cost. The resulting wavefunctions are used to compute expectation values of Coulomb Hamiltionans and we present results for atoms and dissociation curves which are in agreement with doubly-occupied configuration interaction (DOCI) data. The present approach will serve as the starting point for a many-body theory of pairs, much as Hartree-Fock is the starting point for weakly-correlated electrons.
