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Dynamics of metallic and molecular hydrogen through density‐functional simulations
Author(s) -
Theilhaber Joachim
Publication year - 1994
Publication title -
international journal of quantum chemistry
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 0.484
H-Index - 105
eISSN - 1097-461X
pISSN - 0020-7608
DOI - 10.1002/qua.560520854
Subject(s) - molecular dynamics , work (physics) , hydrogen , metallic hydrogen , diffusion , autocorrelation , proton , phase (matter) , density functional theory , thermodynamics , chemistry , electron , physics , statistical physics , computational chemistry , quantum mechanics , statistics , mathematics
A first‐principles quantum molecular dynamics scheme based on density‐functional theory is used to investigate the finite‐temperature properties of metallic hydrogen at density 2.7 g cm −3 ( r s = 1), in particular to determine melting temperature, velocity autocorrelation functions below and above melting, and the temperature dependence of proton self‐diffusion in the liquid phase. A strong deviation from the prediction of the one‐component plasma model is found in the value of the melting temperature. Results of simulations of the molecular phase are also presented and found to be in agreement with previous work on dense molecular hydrogen. The scheme is based, for the modeling of the electrons, on time‐dependent Schrödinger equations, coupled to classical equations of motion for the protons. All numerical results were obtained using a parallel computer, and an outline of the computer program implementation is presented. © 1994 John Wiley & Sons, Inc.