Trial wave functions for High-Pressure Metallic Hydrogen

Abstract

Many body trial wave functions are the key ingredient for accurate Quantum Monte Carlo estimates of total electronic energies in many electron systems. In the Coupled Electron-Ion Monte Carlo method, the accuracy of the trial function must be conjugated with the efficiency of its evaluation. We report recent progress in trial wave functions for metallic hydrogen implemented in the Coupled Electron-Ion Monte Carlo method. We describe and characterize several types of trial functions of increasing complexity in the range of the coupling parameter $1.0\le r_s\le 1.55$. We report wave function comparisons for disordered protonic configurations and preliminary results for thermal averages.

11 pages, 6 figures, submitted to Computer Physics Communications

References in corpus (4)

• Inhomogeneous backflow transformations in quantum Monte Carlo calculations
• Hydrogen-Helium Mixtures in the Interiors of Giant Planets
• Coupled Electron Ion Monte Carlo Calculations of Dense Metallic Hydrogen
• Quantum Monte Carlo Simulation of the High-Pressure Molecular-Atomic Crossover in Fluid Hydrogen

Cited by in corpus (1)

• Phase separation in hydrogen-helium mixtures at Mbar pressures