High Accuracy Transition Metal Effective Cores for Many-body Diffusion Monte Carlo

M. Chandler Bennett, Fernando A. Reboredo, Lubos Mitas & Jaron T. Krogel
Practical applications of the real-space diffusion Monte Carlo (DMC) method require the removal of core electrons, where currently localization approximations of semi-local potentials are generally used in the projector. Accurate calculations of complex solids and large molecules demand minimizing the impact of approximated atomic cores. Prior works have shown the errors from such approximations can be sizable in both finite and periodic systems. In this work, we show that a class of differential pseudopotentials, known...
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