Molecular dynamics in dense hydrogen

D. Hohl, V. Natoli, D. M. Ceperley, R. M. Martin

Research output: Contribution to journalArticlepeer-review


We present ab initio molecular dynamics simulations for high-density hydrogen (r3 = 1.78-1.31, P ≈ 35-150 GPa). Protons are treated as classical point charges and electrons in local density functional theory. The basic structural entity in this density range is still the hydrogen molecule but applying pressure changes the molecular ordering drastically. Molecules line up to form filaments and eventually planes, where intermolecular distances become comparable to the H2 bond length. The phase diagram is strongly temperature dependent, and many different structures with very similar stability exist.

Original languageEnglish (US)
Pages (from-to)541-544
Number of pages4
JournalPhysical review letters
Issue number4
StatePublished - 1993

ASJC Scopus subject areas

  • General Physics and Astronomy


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