Trial wave functions for High-Pressure Metallic Hydrogen

TL;DR

This paper advances trial wave functions for metallic hydrogen in Quantum Monte Carlo simulations, balancing accuracy and efficiency, with comparisons across configurations and initial thermal results.

Contribution

It introduces and characterizes new trial wave functions of increasing complexity for metallic hydrogen within the Coupled Electron-Ion Monte Carlo framework.

Findings

Comparison of different trial wave functions for disordered configurations

Progress in evaluating thermal averages

Insights into wave function accuracy and efficiency

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 $1.0 \leq r_s \leq1.55$. We report wave function comparisons for disordered protonic configurations and preliminary results for thermal averages.