418 citations
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Showing 2023 · physics.comp-phShow all
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physics.comp-ph2023★ 11 cited
Probing the state of hydrogen in -AlOOH at mantle conditions with machine learning potential
Chenxing Luo, Yang Sun, Renata M. Wentzcovitch
Hydrous and nominally anhydrous minerals (NAMs) are a fundamental class of solids of enormous significance to geophysics. They are the water carriers in the deep geological water c…
physics.comp-ph2023★ 5 cited
pgm: A Python package for free energy calculations within the phonon gas model
Hongjin Wang, Jingyi Zhuang, Zhen Zhang +2
The quasi-harmonic approximation (QHA) is a powerful method that uses the volume dependence of non-interacting phonons to compute the free energy of materials at high pressures (P)…