Department of Chemistry, University of California, Berkeley, California 94720, USA.
Phys Rev Lett. 2012 Nov 16;109(20):203001. doi: 10.1103/PhysRevLett.109.203001. Epub 2012 Nov 12.
The accurate but expensive product of geminals ansatz may be approximated by a geminal power, but this approach sacrifices size consistency. Here, we show both analytically and numerically that a size consistent form very similar to the product of geminals can be recovered using a network of location-specific Jastrow factors. Upon variational energy minimization, the network creates particle number projections that remove the charge fluctuations responsible for size inconsistency. This polynomial cost approach captures strong many-electron correlations, giving a maximum error of just 1.8 kcal/mol during the double-bond dissociation of H(2)O in an STO-3G atomic orbital basis.
双子算符方法的精确但昂贵的产物可以用双子幂来近似，但这种方法牺牲了大小一致性。在这里，我们通过分析和数值计算表明，可以使用位置特定的 Jastrow 因子网络来恢复与双子乘积非常相似的大小一致的形式。通过变分能量最小化，该网络创建了粒子数投影，消除了导致大小不一致的电荷涨落。这种多项式代价方法可以捕捉强多电子相关，在 STO-3G 原子轨道基下，H(2)O 的双键离解中，最大误差仅为 1.8 kcal/mol。
