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arXiv · 1207.3371

Framework for constructing generic Jastrow correlation factors

Pablo Lopez Rios·Priyanka Seth·Neil D Drummond·Richard J Needs
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Abstract

We have developed a flexible framework for constructing Jastrow factors which allows for the introduction of terms involving arbitrary numbers of particles. The use of various three- and four-body Jastrow terms in quantum Monte Carlo calculations is investigated, including a four-body van der Waals-like term, and anisotropic terms. We have tested these Jastrow factors on one- and two-dimensional homogeneous electron gases, the Be, B, and O atoms, and the BeH, H$_2$O, N$_2$, and H$_2$ molecules. Our optimized Jastrow factors retrieve more than 90% of the fixed-node diffusion Monte Carlo correlation energy in variational Monte Carlo for each system studied.

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Pablo Lopez Rios, Priyanka Seth, Neil D Drummond, Richard J Needs. 2012-07-13. Framework for constructing generic Jastrow correlation factors. https://doi.org/10.1103/physreve.86.036703

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