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We have simulated the shock Hugoniot of copper and uranium based on
the results of first principles electronic structure calculations. The
room temperature isotherm has been obtained by evaluating the accurate
ground state total energies at various compressions, and the thermal
and electronic excitation contributions were obtained by adopting
isotropic models using the results obtained by the band structure
calculations. Our calculations ensure smooth consideration of pressure
ionization effects as the relevant core states are treated in the
semi-core form at the ambient pressure. The pressure variation of the
electronic Grüneisen parameter was estimated for copper using the
band structure results, which leads to good agreement of the simulated
shock Hugoniot with the measured shock data. The simulation results
obtained for U are also compared with the experimental data available
in literature and with our own data.
The electronic structure and properties of small clusters are strongly dependent on their size. These size specific properties are illustrated by confining the discussion to three different topics (1) interaction of hydrogen with clusters (2) effect of temperature and magnetic field on the magnetization of clusters and (3) reaction of clusters with gas atoms. It is shown that the electronic energy levels that are strongly dependent on cluster size give rise to the size specific electronic properties of clusters. In cluster hydrides certain elements are found to absorb more hydrogen per atom in cluster form than in a crystalline form. The magnetization of clusters increases as a function of cluster size and externally applied magnetic field. In clusters reacting with gas atoms, it is possible to find the product cluster in an electronically excited state. The energetics of these states are strongly dependent on the cluster size and the reacting gas.
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