ref.bib

@article{
  hymd_massive2023,
  author = {Ledum, Morten and Carrer, Manuel and Sen, Samiran and Li, Xinmeng and Cascella, Michele and Bore, Sigbj{\o}rn L{\o}land},
  doi = {10.21105/joss.04149},
  journal = {Journal of Open Source Software},
  month = {apr},
  number = {84},
  pages = {4149},
  title = {{HylleraasMD: Massively parallel hybrid particle-field molecular dynamics in Python}},
  url = {https://joss.theoj.org/papers/10.21105/joss.04149},
  volume = {8},
  year = {2023}
}

@article{
   hymd_pressure2023,
   author = {Sen, Samiran and Ledum, Morten and Bore, Sigbj{\o}rn L{\o}land and Cascella, Michele},
   title = {Soft Matter under Pressure: Pushing Particle–Field Molecular Dynamics to the Isobaric Ensemble},
   doi = {10.1021/acs.jcim.3c00186},
   journal = {J Chem Inf Model},
   month= mar,
   year = {2023},
   volume = {63},
   number = {7},
   pages = {2207-2217},
   URL = {https://doi.org/10.1021/acs.jcim.3c00186},
}

@article{
   hymd_domain2023,
   author = {Ledum, Morten and Sen, Samiran and Li, Xinmeng and Carrer, Manuel and Feng, Yu and Cascella, Michele and Bore, Sigbj{\o}rn L{\o}land},
   title = {HylleraasMD: A Domain Decomposition-Based Hybrid Particle-Field Software for Multi-Scale Simulations of Soft Matter},
   doi = {10.26434/chemrxiv-2021-796ql},
   year = {2023},
   URL = {https://doi.org/10.26434/chemrxiv-2021-796ql},
}

@article{hymd_alias2020,
  title={Hamiltonian and alias-free hybrid particle--field molecular dynamics},
  author={Bore, Sigbj{\o}rn L{\o}land and Cascella, Michele},
  journal={J. Chem. Phys.},
  volume={153},
  number={9},
  pages={094106},
  year={2020},
  publisher={AIP Publishing LLC},
  doi={10.1063/5.0020733},
}

@article{pippig2013,
  title={PFFT: An extension of FFTW to massively parallel architectures},
  author={Pippig, Michael},
  journal={SIAM J. Sci. Comput.},
  volume={35},
  number={3},
  pages={C213--C236},
  year={2013},
  publisher={SIAM},
  doi={10.1137/120885887},
}

@Article{tuckerman1992reversible,
  author    = {Tuckerman, MBBJM and Berne, Bruce J and Martyna, Glenn J},
  title     = {Reversible multiple time scale molecular dynamics},
  journal   = {J. Chem. Phys.},
  year      = {1992},
  volume    = {97},
  number    = {3},
  pages     = {1990--2001},
  doi       = {10.1063/1.463137},
  publisher = {American Institute of Physics},
}

@Article{Bussi2007JCP,
  author    = {Bussi, Giovanni and Donadio, Davide and Parrinello, Michele},
  title     = {Canonical sampling through velocity rescaling},
  journal   = {J. Chem. Phys.},
  year      = {2007},
  volume    = {126},
  number    = {1},
  pages     = {014101},
  doi       = {10.1063/1.2408420},
  publisher = {American Institute of Physics},
}

@article{ledum2020automated,
  author = { Morten   Ledum  and  Sigbj{\o}rn   L{\o}land Bore  and  Michele   Cascella },
  title = {Automated determination of hybrid particle-field parameters by machine learning},
  journal = {Mol. Phys.},
  volume = {118},
  number = {19-20},
  pages = {e1785571},
  year  = {2020},
  doi = {10.1080/00268976.2020.1785571},
}