An exactly size consistent geminal power via Jastrow factor networks in a local one particle basis

TL;DR

This paper introduces a size consistent geminal power method using Jastrow factor networks in a local one-particle basis, effectively capturing strong electron correlations with low error and maintaining size consistency.

Contribution

The authors develop a novel size consistent geminal power approach with Jastrow networks that restores size consistency while accurately modeling electron correlations.

Findings

Achieves a maximum error of 1.8 kcal/mol in H2O dissociation

Restores size consistency using Jastrow factor networks

Captures strong many-electron correlations effectively

Abstract

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 H2O in an STO-3G atomic orbital basis.