First-Principles Simulations of Hydrogen and Helium at High Pressure

Miguel Morales, Rice University

I will present a summary of my dissertation research on the simulation of hydrogen and helium at high pressures using first-principles methods.

After a brief introduction to computational condensed matter physics and first-principles simulations methods, I will highlight some of the major results in my research, which include the first calculation of the equation of state of metallic hydrogen purely from first-principles using the Coupled Electron-Ion Monte Carlo method, the calculation of the miscibility temperature of helium in metallic hydrogen, and the detailed study of molecular dissociation in liquid hydrogen. The results presented here have important implications in many areas of high-pressure and planetary physics, like the direct evidence for the Plasma Phase Transition in hydrogen and a corresponding critical point at approximately 2000K and the explanation of the helium segregation in the interior of giant planets like Saturn.


Abstract Author(s): Morales, Miguel A.