Quantum monte carlo for large chemical systems: Implementing efficient strategies for petascale platforms and beyond

@article{Scemama2013QuantumMC,
  title={Quantum monte carlo for large chemical systems: Implementing efficient strategies for petascale platforms and beyond},
  author={A. Scemama and M. Caffarel and Emmanuel Oseret and W. Jalby},
  journal={Journal of computational chemistry},
  year={2013},
  volume={34 11},
  pages={
          938-51
        }
}
  • A. Scemama, M. Caffarel, +1 author W. Jalby
  • Published 2013
  • Computer Science, Physics, Medicine
  • Journal of computational chemistry
  • Various strategies to implement efficiently quantum Monte Carlo (QMC) simulations for large chemical systems are presented. These include: (i) the introduction of an efficient algorithm to calculate the computationally expensive Slater matrices. This novel scheme is based on the use of the highly localized character of atomic Gaussian basis functions (not the molecular orbitals as usually done), (ii) the possibility of keeping the memory footprint minimal, (iii) the important enhancement of… CONTINUE READING

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