Density functional embedding for periodic and nonperiodic diffusion Monte Carlo calculations
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DOI: 10.1103/physrevb.98.085138
Abstract: We present density functional embedding for diffusion Monte Carlo calculations (DMC). Using two test systems, an H chain and a Be slab, we demonstrate the feasibility and show that the approach can give high-quality results.… read more here.
Keywords: density functional; carlo calculations; functional embedding; monte carlo ... See more keywords