Publication: Liquid water from first principles: investigation of different sampling approaches
Liquid water from first principles: investigation of different sampling approaches
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Kuo, I. F. W., Mundy, C. J., McGrath, M. J., Siepmann, I. J., VandeVondele, J., Sprik, M., Hutter, J., Chen, B., Klein, M. L., Mohamed, F., Krack, M., & Parrinello, M. (2004). Liquid water from first principles: investigation of different sampling approaches. Journal of Physical Chemistry. B, 108, 12990–12998. https://doi.org/10.1021/jp047788i
Abstract
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Abstract
A series of first principles molecular dynamics and Monte Carlo simulations were carried out for liquid water to investigate the reproducibility of different sampling approaches. These simulations include Car-Parrinello molecular dynamics simulations using the program CPMD with different values of the fictitious electron mass in the microcanonical and canonical ensembles, Born-Oppenheimer molecular dynamics using the programs CPMD and CP2K in the microcanonical ensemble, and Metropolis Monte Carlo using CP2K in the canonical ensemble.
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- Kuo, I F W
- Mundy, C J
- McGrath, M J
- VandeVondele, J
- Sprik, M
- Hutter, J
- Chen, B
- Klein, M L
- Mohamed, F
- Krack, M
- Parrinello, M
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Kuo, I. F. W., Mundy, C. J., McGrath, M. J., Siepmann, I. J., VandeVondele, J., Sprik, M., Hutter, J., Chen, B., Klein, M. L., Mohamed, F., Krack, M., & Parrinello, M. (2004). Liquid water from first principles: investigation of different sampling approaches. Journal of Physical Chemistry. B, 108, 12990–12998. https://doi.org/10.1021/jp047788i
