Exact-Exchange Crystal Hartree-Fock Calculations of Molecular and Metallic Hydrogen and Their Transitions

David E. Ramaker, Lalit Kumar, and Frank E. Harris
Phys. Rev. Lett. 34, 812 – Published 31 March 1975
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Abstract

Hartree-Fock calculations using the exact-exchange operator are reported for molecular and metallic solid hydrogen. Both calculations used the same basis set and the same crystal formalism. The calculations indicate a transition to the metallic phase at a pressure of 2.1 Mbar, in agreement with recent experiments.

  • Received 17 September 1974

DOI:https://doi.org/10.1103/PhysRevLett.34.812

©1975 American Physical Society

Authors & Affiliations

David E. Ramaker*, Lalit Kumar, and Frank E. Harris

  • Department of Physics, University of Utah, Salt Lake City, Utah 84112

  • *Present address: Department of Physics, Calvin College, Grand Rapids, Mich. 49506.

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Issue

Vol. 34, Iss. 13 — 31 March 1975

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