Refreshments at 3:30 PM in 337 West Hall
Hydrogen accounts for much of the visible mass in the universe. Its properties are important for understanding the giant planets and other exo-planets, but experiments under the relevant conditions are challenging.
We have developed Quantum Monte Carlo methods to provide definitive ‘ab initio’ results for hydrogen under extreme conditions. They do not rely on experiment, but attempt to solve the many-body quantum problem directly.
Using these methods, we have computed some of the phases and thermodynamic properties in dense hydrogen. In order to access much larger systems and for longer time scales we have compared the accuracy of density functionals. We find that certain functionals are much more accurate than others, though they may require some “calibration.”
Using this procedure, high performance computation can enable much more accurate simulations of material properties when experimental measurements are unavailable.