Multithermal-Multibaric Molecular Simulations from a Variational Principle.

@article{Piaggi2019MultithermalMultibaricMS,
  title={Multithermal-Multibaric Molecular Simulations from a Variational Principle.},
  author={P. Piaggi and M. Parrinello},
  journal={Physical review letters},
  year={2019},
  volume={122 5},
  pages={
          050601
        }
}
We present a method for performing multithermal-multibaric molecular dynamics simulations that sample entire regions of the temperature-pressure (TP) phase diagram. The method uses a variational principle [Valsson and Parrinello, Phys. Rev. Lett. 113, 090601 (2014)PRLTAO0031-900710.1103/PhysRevLett.113.090601] in order to construct a bias that leads to a uniform sampling in energy and volume. The intervals of temperature and pressure are taken as inputs and the relevant energy and volume… Expand
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