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Atom-in-jellium calculations of the Einstein frequency in condensed matter and of the equation of state were used to predict the variation of shear modulus from zero pressure to ~$10^7$ g/cm$^3$, for several elements relevant to white dwarf (WD) stars and other self-gravitating systems. This is by far the widest range reported electronic structure calculation of shear modulus, spanning from ambient through the one-component plasma to extreme relativistic conditions. The predictions were based on a relationship between Debye temperature and shear modulus which we assess to be accurate at the o(10%) level, and is the first known use of atom-in-jellium theory to calculate a shear modulus. We assessed the overall accuracy of the method by comparing with experimental measurements and more detailed electronic structure calculations at lower pressures.
Although usually considered as a technique for predicting electron states in dense plasmas, atom-in-jellium calculations can be used to predict the mean displacement of the ion from its equilibrium position in colder matter, as a function of compress
Recent path-integral Monte Carlo and quantum molecular dynamics simulations have shown that computationally efficient average-atom models can predict thermodynamic states in warm dense matter to within a few percent. One such atom-in-jellium model ha
Equations of state (EOS) calculated from a computationally efficient atom-in-jellium treatment of the electronic structure have recently been shown to be consistent with more rigorous path integral Monte Carlo (PIMC) and quantum molecular dynamics (Q
Most water in the universe may be superionic, and its thermodynamic and transport properties are crucial for planetary science but difficult to probe experimentally or theoretically. We use machine learning and free energy methods to overcome the lim
A type of line defect (LD) composed of alternate squares and octagons (4-8) as the basic unit is currently an experimentally available topological defect in graphene lattice, which brings some interesting modification to magnetic and electronic prope