QMCPACK: Advances in the development, efficiency, and application of auxiliary field and real-space variational and diffusion quantum Monte Carlo.

@article{Kent2020QMCPACKAI,
  title={QMCPACK: Advances in the development, efficiency, and application of auxiliary field and real-space variational and diffusion quantum Monte Carlo.},
  author={Paul R. C. Kent and Abdulgani Annaberdiyev and Anouar Benali and M Chandler Bennett and Edgar Josu{\'e} Landinez Borda and Peter W. Doak and Hongxia Hao and Kenneth D. Jordan and Jaron T. Krogel and Ilkka Kyl{\"a}np{\"a}{\"a} and Joonho Lee and Ye Luo and Fionn D. Malone and Cody A Melton and Lubos Mitas and Miguel A. Morales and Eric Neuscamman and Fernando A Reboredo and Brenda M. Rubenstein and Kayahan Saritas and Shiv Upadhyay and Guangming Wang and Shuai Zhang and Luning Zhao},
  journal={The Journal of chemical physics},
  year={2020},
  volume={152 17},
  pages={
          174105
        }
}
We review recent advances in the capabilities of the open source ab initio Quantum Monte Carlo (QMC) package QMCPACK and the workflow tool Nexus used for greater efficiency and reproducibility. The auxiliary field QMC (AFQMC) implementation has been greatly expanded to include k-point symmetries, tensor-hypercontraction, and accelerated graphical processing unit (GPU) support. These scaling and memory reductions greatly increase the number of orbitals that can practically be included in AFQMC… 
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