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

2016/04/20 by Francesco Calcavecchia, Thomas D. Kühne, Calcavecchia, Francesco +1
Physics and Astronomy · #Computational Physics (physics.comp-ph) #FOS: Physical sciences #Materials Science (cond-mat.mtrl-sci) #Quantum Physics (quant-ph) #Strongly Correlated Electrons (cond-mat.str-el) #Superconductivity (cond-mat.supr-con) #cond-mat.mtrl-sci #cond-mat.str-el #cond-mat.supr-con #physics.comp-ph #quant-ph

paper · pdf · doi:10.48550/arxiv.1604.05804

13 pages, 11 figures

arxiv created 2016/06/03 · arxiv updated 2016/06/06

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.

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