科研之友
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摘要
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.
- 出版日期2012-11-12
