1206.3556 (Eric Neuscamman)

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

Eric Neuscamman

Geminal power wave functions, which exist as approximations to the more powerful and intuitive product of geminals ansatz, lack the important quality of size consistency. Here we show both analytically and numerically that a size consistent wave function can be recovered by working in a localized one particle basis and incorporating Jastrow factors whose parameters are allowed to vary with location. Upon variational minimization of the energy, the Jastrow factors impose a particle number projection preventing the charge fluctuations responsible for size inconsistency. This polynomial cost, active-space-free approach proves effective at describing strong 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.

View original: http://arxiv.org/abs/1206.3556