Auxiliary-field quantum Monte Carlo calculations of the structural properties of nickel oxide.

  title={Auxiliary-field quantum Monte Carlo calculations of the structural properties of nickel oxide.},
  author={Shuai Zhang and Fionn D. Malone and Miguel A. Morales},
  journal={The Journal of chemical physics},
  volume={149 16},
Auxiliary-field quantum Monte Carlo (AFQMC) has repeatedly demonstrated itself as one of the most accurate quantum many-body methods, capable of simulating both real and model systems. In this article, we investigate the application of AFQMC to realistic strongly correlated materials in periodic Gaussian basis sets. Using nickel oxide (NiO) as an example, we investigate the importance of finite size effects and basis set errors on the structural properties of the correlated solid. We provide… 
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