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

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• Coupled Electron-Ion Monte Carlo simulation of hydrogen molecular crystals
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• Molecular-Atomic Transition in the Deuterium Hugoniot with Coupled Electron Ion Monte Carlo
• Electrical conductivity of high-pressure liquid hydrogen by quantum Monte Carlo methods
• Local structure in dense hydrogen at the liquid-liquid phase transition by Coupled Electron-Ion Monte Carlo
• Deep Variational Free Energy Approach to Dense Hydrogen
• Free energy methods in Coupled Electron Ion Monte Carlo
• Training models using forces computed by stochastic electronic structure methods
• Quantifying errors of the electron-proton/muon correlation functionals through the Kohn-Sham inversion of a two-component model system
• Quantum Monte Carlo determination of the principal Hugoniot of deuterium
• Assessing many-body methods on the potential energy surface of the (H${}_2$)${}_2$ hydrogen dimer
• Neural Wave Functions for High-Pressure Atomic Hydrogen