@comment{Generated by Tellico 2.1.1}

@article{nemec-dmcesoccfls2010,
  title = {Diffusion Monte Carlo: Exponential scaling of computational cost for large systems},
  author = {Nemec, Norbert},
  doi = {10.1103/PhysRevB.81.035119},
  eprint = {0906.0501},
  keywords = {QMCbestpractice; DMCPopBias; QMC-MD},
  abstract = {The computational cost of a Monte Carlo algorithm can only be meaningfully discussed when taking into account the magnitude of the resulting statistical error. Aiming for a fixed error per particle, we study the scaling behavior of the diffusion Monte Carlo method for large quantum systems. We identify the correlation within the population of walkers as the dominant scaling factor for large systems. While this factor is negligible for small and medium sized systems that are typically studied, it ultimately shows exponential scaling. The scaling factor can be estimated straightforwardly for each specific system and we find that is typically only becomes relevant for systems containing more than several hundred atoms.},
  journal = {Phys. Rev. B},
  volume = 81,
  pages = 035119,
  year = 2010
}

@article{grossman-eqmcefmds2005,
  title = {Efficient Quantum Monte Carlo Energies for Molecular Dynamics Simulations},
  author = {Grossman, Jeffrey C. and Mitas, Lubos},
  doi = {10.1103/PhysRevLett.94.056403},
  keywords = {QMC-MD},
  abstract = {A method is presented to treat electrons within the many-body quantum Monte Carlo (QMC) approach “on-the-fly” throughout a molecular dynamics (MD) simulation. Our approach leverages the large (10--100) ratio of the QMC electron to MD ion motion to couple the stochastic, imaginary-time electronic and real-time ionic trajectories. This continuous evolution of the QMC electrons results in highly accurate total energies for the full dynamical trajectory at a fraction of the cost of conventional, discrete sampling. We show that this can be achieved efficiently for both ground and excited states with only a modest overhead to an ab initio MD method. The accuracy of this dynamical QMC approach is demonstrated for a variety of systems, phases, and properties, including optical gaps of hot silicon quantum dots, dissociation energy of a single water molecule, and heat of vaporization of liquid water.},
  journal = {Phys. Rev. Lett.},
  volume = 94,
  number = 5,
  pages = 056403,
  year = 2005,
  month = feb
}