Metal-Insulator Transition of Solid Hydrogen by the Antisymmetric Shadow Wave Function

TL;DR

This study uses advanced variational quantum Monte Carlo methods with an improved antisymmetric shadow wave function to analyze the pressure-induced metal-insulator transition in solid hydrogen, revealing a higher transition pressure than previously estimated.

Contribution

The paper introduces technical improvements to the shadow wave function formalism, enabling more accurate simulations of large-scale fermionic systems like solid hydrogen.

Findings

Transition pressure is significantly increased with the improved wave function.

Enhanced treatment of periodic systems improves simulation accuracy.

Method advances facilitate studying complex fermionic materials.

Abstract

We revisit the pressure-induced metal-insulator-transition of solid hydrogen by means of variational quantum Monte Carlo simulations based on the antisymmetric shadow wave function. In order to facilitate studying the electronic structure of large-scale fermionic systems, the shadow wave function formalism is extended by a series of technical improvements, such as a revised optimization method for the employed shadow wave function and an enhanced treatment of periodic systems with long-range interactions. It is found that the superior accuracy of the antisymmetric shadow wave function results in a significantly increased transition pressure.