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arXiv · 1607.05921

Jastrow correlation factor for periodic systems

T. M. Whitehead·M. H. Michael·G. J. Conduit
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Abstract

We propose a Jastrow factor for electron-electron correlations that interpolates between the radial symmetry of the Coulomb interaction at short inter-particle distance and the space-group symmetry of the simulation cell at large separation. The proposed Jastrow factor captures comparable levels of the correlation energy to current formalisms, is 40% quicker to evaluate, and offers benefits in ease of use, as we demonstrate in quantum Monte Carlo simulations.

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T. M. Whitehead, M. H. Michael, G. J. Conduit. 2016-07-20. Jastrow correlation factor for periodic systems. https://doi.org/10.1103/physrevb.94.035157

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