Charge density wave in hydrogen at high pressure

Ioan B. Magdau, Graeme J. Ackland

Research output: Contribution to journalArticlepeer-review


We present extensive molecular dynamics (MD) simulations investigating numerous candidate crystal structures for hydrogen in conditions around the present experimental frontier (400GPa). Spontaneous phase transitions in the simulations reveal a new structure candidate comprising twofold coordinated chains of hydrogen atoms. We explain the electronic structure of this phase in terms of a charge density wave and calculate its experimental signature. In detailed tests of the accuracy of our calculation, we find that k-point sampling is far more important in MD than in static calculations, because of the freedom it give the atoms to rearrange themselves optimally for the given sampling.
Original languageEnglish
Article number042058
JournalJournal of Physics: Conference Series
Early online date7 Nov 2017
Publication statusE-pub ahead of print - 7 Nov 2017


  • cond-mat.mtrl-sci
  • physics.chem-ph

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