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Phonons of metallic hydrogen with quantum Monte Carlo

JOURNAL OF CHEMICAL PHYSICS (2022)

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Probing anharmonic phonons by quantum correlators: A path integral approach

T. Morresi et al.

Summary: An efficient scheme for determining vibrational properties from PIMD simulations is proposed in this study, which captures the anharmonicity of the potential and characterizes phonon spectra and anharmonicity strength with two different estimators. It is shown that using generalized eigenvalue equations can significantly speed up PIMD phonon calculations, leading to faster convergence rates and smaller time step biases. Ab initio PIMD simulations are used to compute phonon dispersions of diamond and atomic hydrogen, revealing stronger anharmonicity in the latter case than previously estimated.

JOURNAL OF CHEMICAL PHYSICS (2021)

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Article Chemistry, Physical