当前位置: X-MOL 学术J. Chem. Phys. › 论文详情
Our official English website, www.x-mol.net, welcomes your feedback! (Note: you will need to create a separate account there.)
Richardson-Gaudin mean-field for strong correlation in quantum chemistry.
The Journal of Chemical Physics ( IF 3.1 ) Pub Date : 2020-09-09 , DOI: 10.1063/5.0022189
Paul A Johnson 1 , Charles-Émile Fecteau 1 , Frédéric Berthiaume 1 , Samuel Cloutier 1 , Laurie Carrier 1 , Marianne Gratton 1 , Patrick Bultinck 2 , Stijn De Baerdemacker 3 , Dimitri Van Neck 4 , Peter Limacher 5 , Paul W Ayers 6
Affiliation  

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 Hamiltonians, and we present results for atoms and dissociation curves that are in agreement with doubly occupied configuration interaction 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.

中文翻译:

Richardson-Gaudin的平均场在量子化学中具有很强的相关性。

简化的Bardeen-Cooper-Schrieffer哈密顿量的基态特征向量被用作波函数Ansatz,以模拟量子化学中的强电子相关性。该波函数是弱相互作用的电子对的产物。虽然其他双子波函数只能在计划的Schrödinger方程中使用,但可以用多项式代价来变化求解本方法。产生的波函数用于计算库仑哈密顿量的期望值,我们给出了原子和解离曲线的结果,这些结果与双重占据的结构相互作用数据相符。本方法将作为多体对理论的起点,就像Hartree-Fock是弱相关电子的起点一样。
更新日期:2020-09-14
down
wechat
bug